N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]pyridine-4-carboxamide

• ChemBase编号: 659974
• 分子式: C23H21N3O
• 平均质量: 355.43234
• 单一同位素质量: 355.16846231
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)c1ccncc1)C)c1ccccc1
• Canonical SMILES: Cc1cc(CNC(=O)c2ccncc2)c2c(c1)c(C)c([nH]2)c1ccccc1
• InChI: InChI=1S/C23H21N3O/c1-15-12-19(14-25-23(27)18-8-10-24-11-9-18)22-20(13-15)16(2)21(26-22)17-6-4-3-5-7-17/h3-13,26H,14H2,1-2H3,(H,25,27)
• InChIKey: AECCXRJYVUZOIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]pyridine-4-carboxamide
• IUPAC传统名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]pyridine-4-carboxamide
• 别名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.108238
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.244094
• LogD (pH = 7.4): 4.2471547
• Log P: 4.2471943
• 摩尔折射率: 108.6714 cm^3
• 极化性: 43.484005 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.44
• LOG S: -5.58
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4