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4-amino-1-isopropyl-N-(tetrahydrofuran-2-ylmethyl)-1H-pyrazole-5-carboxamide
1. Names and Identifiers
- 1.1 Name
- 4-amino-1-isopropyl-N-(tetrahydrofuran-2-ylmethyl)-1H-pyrazole-5-carboxamide
- 1.2 Synonyms
- 1H-Pyrazole-5-carboxamide, 4-amino-1-(1-methylethyl)-N-[(tetrahydro-2-furanyl)methyl]-;
- 1.3 CAS No.
- 2101198-30-3
- 1.4 CID
- 132586615
- 1.5 Molecular Formula
- C12H20N4O2
- 1.6 Inchi
- InChI=1S/C12H20N4O2/c1-8(2)16-11(10(13)7-15-16)12(17)14-6-9-4-3-5-18-9/h7-9H,3-6,13H2,1-2H3,(H,14,17)
- 1.7 InChkey
- HLYXVBNEQVHKJE-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- CC(C)n1c(c(cn1)N)C(=O)NCC2CCCO2
- 1.9 Isomers Smiles
- CC(N1N=CC(N)=C1C(=O)NCC1OCCC1)C
2. Properties
- 2.1 pKa
- 13.73±0.46(Predicted)
3. Computed Properties
- Molecular Weight：252.31g/mol
- Molecular Formula：C12H20N4O2
- Compound Is Canonicalized：True
- Exact Mass：0.8
- XLogP3-AA：252.15862589
- Monoisotopic Mass：252.15862589
- Complexity：298
- Rotatable Bond Count：4
- Hydrogen Bond Donor Count：2
- Hydrogen Bond Acceptor Count：4
- Topological Polar Surface Area：82.2
- Heavy Atom Count：：18
- Defined Atom Stereocenter Count：0
- Undefined Atom Stereocenter Count：1
- Defined Bond Stereocenter Count：0
- Undefined Bond Stereocenter Count：0
- Isotope Atom Count：0
- Covalently-Bonded Unit Count：1
- CACTVS Substructure Key Fingerprint：AAADceBzsAAAAAAAAAAAAAAAAAAAAWJAAAAAAAAAAAAAAAABgAAAHgAYAAAACDzhlgYuwJLIBACqARV3VACQBAAnkgAQWKGodFgCYJpAxOEXhYhEHgDQQUCUEAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
4. Realated Product Infomation
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