2-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]pyridine-3-carbonitrile

• ChemBase编号: 636050
• 分子式: C21H19N7
• 平均质量: 369.42246
• 单一同位素质量: 369.17019364
• SMILES: c1(c2nn3c(c2)CN(c2c(C#N)cccn2)CCC3)nc2c(n1C)cccc2
• Canonical SMILES: N#Cc1cccnc1N1CCCn2c(C1)cc(n2)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C21H19N7/c1-26-19-8-3-2-7-17(19)24-21(26)18-12-16-14-27(10-5-11-28(16)25-18)20-15(13-22)6-4-9-23-20/h2-4,6-9,12H,5,10-11,14H2,1H3
• InChIKey: KIAWTVKWPQVCHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-[2-(1-methyl-1,3-benzodiazol-2-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]pyridine-3-carbonitrile
• 别名: 2-[2-(1-methyl-1H-benzimidazol-2-yl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]nicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1845279
• LogD (pH = 7.4): 3.1953552
• Log P: 3.195495
• 摩尔折射率: 129.1915 cm^3
• 极化性: 41.729412 Å^3
• 极化表面积: 75.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.72
• 极化表面积: 75.56 Å^2
• 可自由旋转的化学键: 2