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

• ChemBase编号: 830098
• 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)c1nn(cc1)C)cc2)c1c(F)cccc1
• Canonical SMILES: Cn1ccc(n1)C(=O)NCc1ccc2c(c1)c(C)c([nH]2)c1ccccc1F
• InChI: InChI=1S/C21H19FN4O/c1-13-16-11-14(12-23-21(27)19-9-10-26(2)25-19)7-8-18(16)24-20(13)15-5-3-4-6-17(15)22/h3-11,24H,12H2,1-2H3,(H,23,27)
• InChIKey: WYWHNURQXWITJK-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-3-carboxamide
• IUPAC传统名: N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-1-methylpyrazole-3-carboxamide
• 别名: N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-1-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.128903
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.907856
• LogD (pH = 7.4): 3.9078574
• Log P: 3.9078574
• 摩尔折射率: 114.5349 cm^3
• 极化性: 40.737495 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: 3.49
• LOG S: -4.82
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 4