N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-3-fluoropyridine-4-carboxamide

• ChemBase编号: 757676
• 分子式: C22H17ClFN3O
• 平均质量: 393.8412832
• 单一同位素质量: 393.10441808
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)c1c(F)cncc1)Cl)c1ccccc1
• Canonical SMILES: Clc1cc(CNC(=O)c2ccncc2F)c2c(c1)c(C)c([nH]2)c1ccccc1
• InChI: InChI=1S/C22H17ClFN3O/c1-13-18-10-16(23)9-15(11-26-22(28)17-7-8-25-12-19(17)24)21(18)27-20(13)14-5-3-2-4-6-14/h2-10,12,27H,11H2,1H3,(H,26,28)
• InChIKey: SNYBDDCLPOTDCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-3-fluoropyridine-4-carboxamide
• IUPAC传统名: N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-3-fluoropyridine-4-carboxamide
• 别名: N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-3-fluoroisonicotinamide

理论计算性质

JChem

• Acid pKa: 12.42844
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.480488
• LogD (pH = 7.4): 4.4805155
• Log P: 4.4805193
• 摩尔折射率: 108.6514 cm^3
• 极化性: 43.112366 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: 4.38
• LOG S: -5.81
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4