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编号: 481229
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 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传统名: 5-acetyl-N-[(4-hydroxy-3,5-dimethylpyridin-2-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 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

理论计算性质

JChem

• Acid pKa: 10.7922325
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.1464819
• LogD (pH = 7.4): 0.14933725
• Log P: 0.14954962
• 摩尔折射率: 108.1491 cm^3
• 极化性: 36.232265 Å^3
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -2.42
• LOG S: -1.05
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 3