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

• ChemBase编号: 467678
• 分子式: C20H19FN4O2S
• 平均质量: 398.4538632
• 单一同位素质量: 398.12127509
• SMILES: c1(S(=O)(=O)NCc2cc3c(c([nH]c3cc2)c2c(F)cccc2)C)ncn(c1)C
• Canonical SMILES: Cn1cnc(c1)S(=O)(=O)NCc1ccc2c(c1)c(C)c([nH]2)c1ccccc1F
• InChI: InChI=1S/C20H19FN4O2S/c1-13-16-9-14(10-23-28(26,27)19-11-25(2)12-22-19)7-8-18(16)24-20(13)15-5-3-4-6-17(15)21/h3-9,11-12,23-24H,10H2,1-2H3
• InChIKey: VOTHORJVCRZMKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.667835
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5480046
• LogD (pH = 7.4): 3.5288448
• Log P: 3.5492013
• 摩尔折射率: 107.248 cm^3
• 极化性: 43.1744 Å^3
• 极化表面积: 79.78 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: 3
• 质子供体: 2
• Log P: 3.12
• LOG S: -4.77
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 4