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

• ChemBase编号: 450007
• 分子式: C20H17FN4O
• 平均质量: 348.3735832
• 单一同位素质量: 348.1386394
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)c1n[nH]cc1)cc2)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1[nH]c2c(c1C)cc(cc2)CNC(=O)c1n[nH]cc1
• InChI: InChI=1S/C20H17FN4O/c1-12-16-10-13(11-22-20(26)18-8-9-23-25-18)2-7-17(16)24-19(12)14-3-5-15(21)6-4-14/h2-10,24H,11H2,1H3,(H,22,26)(H,23,25)
• InChIKey: UOWJOGYKEPAJDA-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}-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-1H-pyrazole-3-carboxamide
• 别名: N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.424285
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.7841282
• LogD (pH = 7.4): 3.7801244
• Log P: 3.7841814
• 摩尔折射率: 99.3189 cm^3
• 极化性: 38.966602 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: 2.74
• LOG S: -4.08
• 极化表面积: 73.57 Å^2
• 可自由旋转的化学键: 4