3-(2-ethyl-1H-imidazol-1-yl)-N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}propanamide

• ChemBase编号: 855851
• 分子式: C24H25FN4O
• 平均质量: 404.4799032
• 单一同位素质量: 404.20123966
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)CCn1c(ncc1)CC)cc2)c1ccc(cc1)F
• Canonical SMILES: CCc1nccn1CCC(=O)NCc1ccc2c(c1)c(C)c([nH]2)c1ccc(cc1)F
• InChI: InChI=1S/C24H25FN4O/c1-3-22-26-11-13-29(22)12-10-23(30)27-15-17-4-9-21-20(14-17)16(2)24(28-21)18-5-7-19(25)8-6-18/h4-9,11,13-14,28H,3,10,12,15H2,1-2H3,(H,27,30)
• InChIKey: XJGMJQRRLKZDBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-1H-imidazol-1-yl)-N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}propanamide
• IUPAC传统名: 3-(2-ethylimidazol-1-yl)-N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}propanamide
• 别名: 3-(2-ethyl-1H-imidazol-1-yl)-N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}propanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.0864117
• LogD (pH = 7.4): 3.8834264
• Log P: 4.080367
• 摩尔折射率: 116.4504 cm^3
• 极化性: 46.48432 Å^3
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.483413

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.46
• LOG S: -5.1
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 7