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

• ChemBase编号: 316592
• 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)c1cn(nc1)C)cc2)c1c(F)cccc1
• Canonical SMILES: Cn1ncc(c1)C(=O)NCc1ccc2c(c1)c(C)c([nH]2)c1ccccc1F
• InChI: InChI=1S/C21H19FN4O/c1-13-17-9-14(10-23-21(27)15-11-24-26(2)12-15)7-8-19(17)25-20(13)16-5-3-4-6-18(16)22/h3-9,11-12,25H,10H2,1-2H3,(H,23,27)
• InChIKey: NZEBRGZTCOPZDX-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}-1-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-1-methylpyrazole-4-carboxamide
• 别名: N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-1-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.386176
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.5219932
• LogD (pH = 7.4): 3.5220065
• Log P: 3.5220072
• 摩尔折射率: 114.9069 cm^3
• 极化性: 40.733356 Å^3
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.11
• LOG S: -5.35
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 4