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

• ChemBase编号: 612196
• 分子式: C22H22FN5O
• 平均质量: 391.4413832
• 单一同位素质量: 391.18083857
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)C(Cn1ncnc1)C)cc2)c1c(F)cccc1
• Canonical SMILES: O=C(C(Cn1cncn1)C)NCc1ccc2c(c1)c(C)c([nH]2)c1ccccc1F
• InChI: InChI=1S/C22H22FN5O/c1-14(11-28-13-24-12-26-28)22(29)25-10-16-7-8-20-18(9-16)15(2)21(27-20)17-5-3-4-6-19(17)23/h3-9,12-14,27H,10-11H2,1-2H3,(H,25,29)
• InChIKey: WDSPJJCFZMXZBD-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}-2-methyl-3-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC传统名: N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-2-methyl-3-(1,2,4-triazol-1-yl)propanamide
• 别名: N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-2-methyl-3-(1H-1,2,4-triazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.784748
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.435645
• LogD (pH = 7.4): 3.4358838
• Log P: 3.4358869
• 摩尔折射率: 122.1833 cm^3
• 极化性: 43.82196 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: 3.12
• LOG S: -4.72
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6