1-(1H-indol-3-ylmethyl)-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 564125
• 分子式: C24H25N5O
• 平均质量: 399.4882
• 单一同位素质量: 399.20591045
• SMILES: c1(c[nH]c2c1cccc2)CN1C(C(=O)Nc2ccc(n3c(ncc3)C)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN1Cc1c[nH]c2c1cccc2)Nc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C24H25N5O/c1-17-25-12-14-29(17)20-10-8-19(9-11-20)27-24(30)23-7-4-13-28(23)16-18-15-26-22-6-3-2-5-21(18)22/h2-3,5-6,8-12,14-15,23,26H,4,7,13,16H2,1H3,(H,27,30)
• InChIKey: FKJFKRVRDQUGEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-indol-3-ylmethyl)-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-(1H-indol-3-ylmethyl)-N-[4-(2-methylimidazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-(1H-indol-3-ylmethyl)-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]prolinamide

理论计算性质

JChem

• Acid pKa: 14.535002
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.09709339
• LogD (pH = 7.4): 2.493602
• Log P: 3.4296727
• 摩尔折射率: 129.7245 cm^3
• 极化性: 47.068665 Å^3
• 极化表面积: 65.95 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: 4
• 质子供体: 2
• Log P: 3.83
• LOG S: -5.0
• 极化表面积: 65.95 Å^2
• 可自由旋转的化学键: 5