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

• ChemBase编号: 317218
• 分子式: C23H23N5O
• 平均质量: 385.46162
• 单一同位素质量: 385.19026038
• SMILES: c1([nH]c2c(c1)cccc2)c1cc(NC(=O)C2N(Cc3ncc[nH]3)CCC2)ccc1
• Canonical SMILES: O=C(C1CCCN1Cc1ncc[nH]1)Nc1cccc(c1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C23H23N5O/c29-23(21-9-4-12-28(21)15-22-24-10-11-25-22)26-18-7-3-6-16(13-18)20-14-17-5-1-2-8-19(17)27-20/h1-3,5-8,10-11,13-14,21,27H,4,9,12,15H2,(H,24,25)(H,26,29)
• InChIKey: HOFWGDJDWZBRQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.513728
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.2259083
• LogD (pH = 7.4): 3.0273747
• Log P: 3.0653665
• 摩尔折射率: 114.6309 cm^3
• 极化性: 45.996777 Å^3
• 极化表面积: 76.81 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: 3
• 质子供体: 3
• Log P: 3.48
• LOG S: -4.84
• 极化表面积: 76.81 Å^2
• 可自由旋转的化学键: 5