1,5-dimethyl-4-{[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}-1H-pyrrole-2-carbonitrile

• ChemBase编号: 651176
• 分子式: C20H23N5
• 平均质量: 333.43012
• 单一同位素质量: 333.19534576
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(Cc2c(n(c(c2)C#N)C)C)CCC1
• Canonical SMILES: N#Cc1cc(c(n1C)C)CN1CCCC1c1nc2c([nH]1)cc(cc2)C
• InChI: InChI=1S/C20H23N5/c1-13-6-7-17-18(9-13)23-20(22-17)19-5-4-8-25(19)12-15-10-16(11-21)24(3)14(15)2/h6-7,9-10,19H,4-5,8,12H2,1-3H3,(H,22,23)
• InChIKey: ZKQRIQRDWLJBLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-4-{[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1,5-dimethyl-4-{[2-(5-methyl-3H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}pyrrole-2-carbonitrile
• 别名: 1,5-dimethyl-4-{[2-(6-methyl-1H-benzimidazol-2-yl)-1-pyrrolidinyl]methyl}-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 11.613722
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5890319
• LogD (pH = 7.4): 3.142645
• Log P: 3.4089344
• 摩尔折射率: 100.1826 cm^3
• 极化性: 39.100246 Å^3
• 极化表面积: 60.64 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: 3
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.12
• 极化表面积: 60.64 Å^2
• 可自由旋转的化学键: 3