N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-1H-pyrrole-2-carboxamide

• ChemBase编号: 482021
• 分子式: C16H15FN4O
• 平均质量: 298.3149032
• 单一同位素质量: 298.12298934
• SMILES: c1(c([nH]nc1)c1ccc(cc1)F)CN(C(=O)c1[nH]ccc1)C
• Canonical SMILES: Fc1ccc(cc1)c1[nH]ncc1CN(C(=O)c1ccc[nH]1)C
• InChI: InChI=1S/C16H15FN4O/c1-21(16(22)14-3-2-8-18-14)10-12-9-19-20-15(12)11-4-6-13(17)7-5-11/h2-9,18H,10H2,1H3,(H,19,20)
• InChIKey: SVKYFEQQIFQSIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.58472
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.0096068
• LogD (pH = 7.4): 2.00968
• Log P: 2.0097091
• 摩尔折射率: 83.0962 cm^3
• 极化性: 31.544563 Å^3
• 极化表面积: 64.78 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: 1.89
• LOG S: -2.99
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 4