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

• ChemBase编号: 730484
• 分子式: C20H16ClFN4O
• 平均质量: 382.8186432
• 单一同位素质量: 382.09966705
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)c1c(c[nH]n1)Cl)cc2)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1[nH]c2c(c1C)cc(cc2)CNC(=O)c1n[nH]cc1Cl
• InChI: InChI=1S/C20H16ClFN4O/c1-11-14-8-12(9-23-20(27)19-15(21)10-24-26-19)6-7-17(14)25-18(11)13-4-2-3-5-16(13)22/h2-8,10,25H,9H2,1H3,(H,23,27)(H,24,26)
• InChIKey: UWUBYLKVAAQSSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: 4-chloro-N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-1H-pyrazole-3-carboxamide
• 别名: 4-chloro-N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.216803
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 4.388143
• LogD (pH = 7.4): 4.381708
• Log P: 4.388226
• 摩尔折射率: 104.1237 cm^3
• 极化性: 40.87112 Å^3
• 极化表面积: 73.57 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: 3
• Log P: 3.84
• LOG S: -5.27
• 极化表面积: 73.57 Å^2
• 可自由旋转的化学键: 4