5-acetyl-N-[(4-hydroxy-3,5-dimethylpyridin-2-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase ID: 481229
• Molecular Formular: C18H23N5O3
• Molecular Mass: 357.40692
• Monoisotopic Mass: 357.18008962
• SMILES: c1(nn2c(c1)CN(C(=O)C)CCC2)C(=O)NCc1c(c(c(cn1)C)O)C
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)C(=O)NCc1ncc(c(c1C)O)C
• InChI: InChI=1S/C18H23N5O3/c1-11-8-19-16(12(2)17(11)25)9-20-18(26)15-7-14-10-22(13(3)24)5-4-6-23(14)21-15/h7-8H,4-6,9-10H2,1-3H3,(H,19,25)(H,20,26)
• InChIKey: YGVPOIDKWIXKCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-N-[(4-hydroxy-3,5-dimethylpyridin-2-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC Traditional name: 5-acetyl-N-[(4-hydroxy-3,5-dimethylpyridin-2-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• Synonyms: 5-acetyl-N-[(4-hydroxy-3,5-dimethylpyridin-2-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.7922325
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.1464819
• LogD (pH = 7.4): 0.14933725
• Log P: 0.14954962
• Molar Refractivity: 108.1491 cm^3
• Polarizability: 36.232265 Å^3
• Polar Surface Area: 100.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -2.42
• LOG S: -1.05
• Polar Surface Area: 100.35 Å^2
• Rotatable Bonds: 3