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

• ChemBase编号: 659997
• 分子式: C24H25N5O
• 平均质量: 399.4882
• 单一同位素质量: 399.20591045
• SMILES: c1([nH]c2c(c1)cccc2)c1cc(NC(=O)C2N(Cc3n(ccn3)C)CCC2)ccc1
• Canonical SMILES: O=C(C1CCCN1Cc1nccn1C)Nc1cccc(c1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C24H25N5O/c1-28-13-11-25-23(28)16-29-12-5-10-22(29)24(30)26-19-8-4-7-17(14-19)21-15-18-6-2-3-9-20(18)27-21/h2-4,6-9,11,13-15,22,27H,5,10,12,16H2,1H3,(H,26,30)
• InChIKey: BMTOPFZQAIGEBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• Acid pKa: 13.184762
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4215226
• LogD (pH = 7.4): 3.2520232
• Log P: 3.2890425
• 摩尔折射率: 119.5276 cm^3
• 极化性: 47.758823 Å^3

Provided by Chembridge

• 极化表面积: 65.95 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 3.5
• LOG S: -5.27