3-(4-fluorophenyl)-N-(1H-indol-3-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 378095
• 分子式: C18H13FN4O
• 平均质量: 320.3204232
• 单一同位素质量: 320.10733928
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)F)C(=O)Nc1c2c([nH]c1)cccc2
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]c(c1)C(=O)Nc1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H13FN4O/c19-12-7-5-11(6-8-12)15-9-16(23-22-15)18(24)21-17-10-20-14-4-2-1-3-13(14)17/h1-10,20H,(H,21,24)(H,22,23)
• InChIKey: NETLBWZZPUULIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenyl)-N-(1H-indol-3-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(4-fluorophenyl)-N-(1H-indol-3-yl)-2H-pyrazole-3-carboxamide
• 别名: 3-(4-fluorophenyl)-N-1H-indol-3-yl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.1204405
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.5637414
• LogD (pH = 7.4): 3.5558681
• Log P: 3.5638554
• 摩尔折射率: 91.2235 cm^3
• 极化性: 35.562717 Å^3
• 极化表面积: 73.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 4.21
• LOG S: -5.13
• 极化表面积: 73.57 Å^2
• 可自由旋转的化学键: 3