N-cyclopropyl-5-[2-oxo-2-(pyridin-3-yl)acetyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 413877
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c1(nn2c(c1)CN(C(=O)C(=O)c1cnccc1)CCC2)C(=O)NC1CC1
• Canonical SMILES: O=C(C(=O)c1cccnc1)N1CCCn2c(C1)cc(n2)C(=O)NC1CC1
• InChI: InChI=1S/C18H19N5O3/c24-16(12-3-1-6-19-10-12)18(26)22-7-2-8-23-14(11-22)9-15(21-23)17(25)20-13-4-5-13/h1,3,6,9-10,13H,2,4-5,7-8,11H2,(H,20,25)
• InChIKey: HOHVQZBUBSJBRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.168582
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.20366822
• LogD (pH = 7.4): -0.2003181
• Log P: -0.20027511
• 摩尔折射率: 104.8186 cm^3
• 极化性: 35.118626 Å^3
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.83
• LOG S: -2.38
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 4