5-chloro-N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 596810
• 分子式: C22H17ClFN3O2
• 平均质量: 409.8406832
• 单一同位素质量: 409.0993327
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)c1cc(c(=O)[nH]c1)Cl)cc2)c1c(F)cccc1
• Canonical SMILES: O=C(c1c[nH]c(=O)c(c1)Cl)NCc1ccc2c(c1)c(C)c([nH]2)c1ccccc1F
• InChI: InChI=1S/C22H17ClFN3O2/c1-12-16-8-13(10-25-21(28)14-9-17(23)22(29)26-11-14)6-7-19(16)27-20(12)15-4-2-3-5-18(15)24/h2-9,11,27H,10H2,1H3,(H,25,28)(H,26,29)
• InChIKey: LYAQEUVTBSUVCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-chloro-N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-6-oxo-1H-pyridine-3-carboxamide
• 别名: 5-chloro-N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.243538
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.57595
• LogD (pH = 7.4): 3.5705469
• Log P: 3.5760198
• 摩尔折射率: 111.5251 cm^3
• 极化性: 43.80927 Å^3
• 极化表面积: 73.99 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: 3
• Log P: 3.14
• LOG S: -4.87
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 4