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

• ChemBase编号: 556198
• 分子式: C20H17FN4O2
• 平均质量: 364.3729832
• 单一同位素质量: 364.13355402
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)c1cc(=O)[nH][nH]1)cc2)c1c(F)cccc1
• Canonical SMILES: O=C(c1[nH][nH]c(=O)c1)NCc1ccc2c(c1)c(C)c([nH]2)c1ccccc1F
• InChI: InChI=1S/C20H17FN4O2/c1-11-14-8-12(10-22-20(27)17-9-18(26)25-24-17)6-7-16(14)23-19(11)13-4-2-3-5-15(13)21/h2-9,23H,10H2,1H3,(H,22,27)(H2,24,25,26)
• InChIKey: CTEUIPZTPQJXHZ-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}-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-5-oxo-1,2-dihydropyrazole-3-carboxamide
• 别名: N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 4.9625196
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 1.7172093
• LogD (pH = 7.4): 1.0838213
• Log P: 2.2841153
• 摩尔折射率: 111.6362 cm^3
• 极化性: 39.66819 Å^3
• 极化表面积: 86.02 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: 4
• Log P: 3.18
• LOG S: -4.57
• 极化表面积: 93.54 Å^2
• 可自由旋转的化学键: 4