5-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)-2-(pyrrolidin-1-yl)benzonitrile

• ChemBase编号: 737965
• 分子式: C21H23N7
• 平均质量: 373.45422
• 单一同位素质量: 373.20149377
• SMILES: c1(c2n(c3cc(c(N4CCCC4)cc3)C#N)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: N#Cc1cc(ccc1N1CCCC1)n1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C21H23N7/c22-14-16-12-17(4-5-20(16)26-8-1-2-9-26)27-11-7-24-21(27)19-13-18-15-23-6-3-10-28(18)25-19/h4-5,7,11-13,23H,1-3,6,8-10,15H2
• InChIKey: YCYDXGSUWXBCAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)-2-(pyrrolidin-1-yl)benzonitrile
• IUPAC传统名: 5-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)-2-(pyrrolidin-1-yl)benzonitrile
• 别名: 2-(1-pyrrolidinyl)-5-[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-1H-imidazol-1-yl]benzonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.72878283
• LogD (pH = 7.4): 0.8637495
• Log P: 2.3116133
• 摩尔折射率: 141.3525 cm^3
• 极化性: 42.192257 Å^3
• 极化表面积: 74.7 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: 4
• 质子供体: 1
• Log P: 1.54
• LOG S: -2.5
• 极化表面积: 74.7 Å^2
• 可自由旋转的化学键: 3