N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-1H-pyrrole-3-carboxamide

• ChemBase编号: 379095
• 分子式: C16H15FN4O
• 平均质量: 298.3149032
• 单一同位素质量: 298.12298934
• SMILES: n1(ncc(c1)CN(C(=O)c1c[nH]cc1)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN(C(=O)c1c[nH]cc1)C
• InChI: InChI=1S/C16H15FN4O/c1-20(16(22)13-6-7-18-9-13)10-12-8-19-21(11-12)15-4-2-14(17)3-5-15/h2-9,11,18H,10H2,1H3
• InChIKey: IFDNLSXNPAEEHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.705573
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3040845
• LogD (pH = 7.4): 2.3041155
• Log P: 2.304116
• 摩尔折射率: 82.8793 cm^3
• 极化性: 30.884468 Å^3
• 极化表面积: 53.92 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: 1
• Log P: 0.69
• LOG S: -1.97
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4