N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}pyridine-3-carboxamide

• ChemBase编号: 329507
• 分子式: C22H18FN3O
• 平均质量: 359.3962232
• 单一同位素质量: 359.14339043
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)c1cnccc1)cc2)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1[nH]c2c(c1C)cc(cc2)CNC(=O)c1cccnc1
• InChI: InChI=1S/C22H18FN3O/c1-14-19-11-15(12-25-22(27)17-3-2-10-24-13-17)4-9-20(19)26-21(14)16-5-7-18(23)8-6-16/h2-11,13,26H,12H2,1H3,(H,25,27)
• InChIKey: SBEOUUVPIKRVLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}pyridine-3-carboxamide
• IUPAC传统名: N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}pyridine-3-carboxamide
• 别名: N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.801044
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.8713937
• LogD (pH = 7.4): 3.87641
• Log P: 3.8764746
• 摩尔折射率: 103.8466 cm^3
• 极化性: 41.27534 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: 4.31
• LOG S: -5.5
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4