3-{[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]methyl}quinoline

• ChemBase编号: 551755
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c1(nn2c(c1)CN(Cc1cc3c(nc1)cccc3)CCC2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CCC2)Cc1cnc2c(c1)cccc2)N1CCCC1
• InChI: InChI=1S/C22H25N5O/c28-22(26-9-3-4-10-26)21-13-19-16-25(8-5-11-27(19)24-21)15-17-12-18-6-1-2-7-20(18)23-14-17/h1-2,6-7,12-14H,3-5,8-11,15-16H2
• InChIKey: FCNICXPXXJVLKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]methyl}quinoline
• IUPAC传统名: 3-{[2-(pyrrolidine-1-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]methyl}quinoline
• 别名: 2-(pyrrolidin-1-ylcarbonyl)-5-(quinolin-3-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7651254
• LogD (pH = 7.4): 2.0168831
• Log P: 2.1227067
• 摩尔折射率: 120.8527 cm^3
• 极化性: 42.751957 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 1.55
• LOG S: -3.27
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3