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

• ChemBase编号: 756579
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(nn2c(c1)CNCCC2)C(=O)NCC(N1CCCC1)c1cnccc1
• Canonical SMILES: O=C(c1nn2c(c1)CNCCC2)NCC(c1cccnc1)N1CCCC1
• InChI: InChI=1S/C19H26N6O/c26-19(17-11-16-13-21-7-4-10-25(16)23-17)22-14-18(24-8-1-2-9-24)15-5-3-6-20-12-15/h3,5-6,11-12,18,21H,1-2,4,7-10,13-14H2,(H,22,26)
• InChIKey: NNWZPIRAEXQCSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.039931
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.465353
• LogD (pH = 7.4): -1.0704391
• Log P: 0.21906705
• 摩尔折射率: 112.2724 cm^3
• 极化性: 38.600136 Å^3
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.03
• LOG S: -1.77
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 5