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

• ChemBase编号: 727959
• 分子式: C21H20FN5O
• 平均质量: 377.4148032
• 单一同位素质量: 377.16518851
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)CCn1cnnc1)cc2)c1ccc(cc1)F
• Canonical SMILES: O=C(CCn1cnnc1)NCc1ccc2c(c1)c(C)c([nH]2)c1ccc(cc1)F
• InChI: InChI=1S/C21H20FN5O/c1-14-18-10-15(11-23-20(28)8-9-27-12-24-25-13-27)2-7-19(18)26-21(14)16-3-5-17(22)6-4-16/h2-7,10,12-13,26H,8-9,11H2,1H3,(H,23,28)
• InChIKey: YQMDQRIDKXYLDK-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}-3-(4H-1,2,4-triazol-4-yl)propanamide
• IUPAC传统名: N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-3-(1,2,4-triazol-4-yl)propanamide
• 别名: N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-3-(4H-1,2,4-triazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.284814
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.296039
• LogD (pH = 7.4): 2.2963111
• Log P: 2.2963147
• 摩尔折射率: 107.599 cm^3
• 极化性: 41.97836 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.19
• LOG S: -3.82
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6