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

• ChemBase编号: 536016
• 分子式: C21H19FN4O
• 平均质量: 362.4001632
• 单一同位素质量: 362.15428947
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)Cn1nccc1)cc2)c1ccc(cc1)F
• Canonical SMILES: O=C(Cn1cccn1)NCc1ccc2c(c1)c(C)c([nH]2)c1ccc(cc1)F
• InChI: InChI=1S/C21H19FN4O/c1-14-18-11-15(12-23-20(27)13-26-10-2-9-24-26)3-8-19(18)25-21(14)16-4-6-17(22)7-5-16/h2-11,25H,12-13H2,1H3,(H,23,27)
• InChIKey: FMAWJBQQNFJRFB-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-(1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-2-(pyrazol-1-yl)acetamide
• 别名: N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-2-(1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.051059
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.3422952
• LogD (pH = 7.4): 3.342406
• Log P: 3.3424075
• 摩尔折射率: 113.7353 cm^3
• 极化性: 41.022087 Å^3
• 极化表面积: 62.71 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: 2
• Log P: 3.15
• LOG S: -4.53
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 5