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

• ChemBase编号: 782496
• 分子式: C21H19FN4OS
• 平均质量: 394.4651632
• 单一同位素质量: 394.12636047
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)c1nc(sc1)NC)cc2)c1ccc(cc1)F
• Canonical SMILES: CNc1scc(n1)C(=O)NCc1ccc2c(c1)c(C)c([nH]2)c1ccc(cc1)F
• InChI: InChI=1S/C21H19FN4OS/c1-12-16-9-13(10-24-20(27)18-11-28-21(23-2)26-18)3-8-17(16)25-19(12)14-4-6-15(22)7-5-14/h3-9,11,25H,10H2,1-2H3,(H,23,26)(H,24,27)
• InChIKey: ZGKFLWBQDZAQPS-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}-2-(methylamino)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-2-(methylamino)-1,3-thiazole-4-carboxamide
• 别名: N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-2-(methylamino)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.63404
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 4.29581
• LogD (pH = 7.4): 4.2958183
• Log P: 4.2958183
• 摩尔折射率: 110.507 cm^3
• 极化性: 42.89776 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 3.53
• LOG S: -5.08
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5