3-(4-fluorophenyl)-N-[phenyl(pyridin-2-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 679615
• 分子式: C22H17FN4O
• 平均质量: 372.3949832
• 单一同位素质量: 372.1386394
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)F)C(=O)NC(c1ncccc1)c1ccccc1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]c(c1)C(=O)NC(c1ccccn1)c1ccccc1
• InChI: InChI=1S/C22H17FN4O/c23-17-11-9-15(10-12-17)19-14-20(27-26-19)22(28)25-21(16-6-2-1-3-7-16)18-8-4-5-13-24-18/h1-14,21H,(H,25,28)(H,26,27)
• InChIKey: URHAAYYEBIBQEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenyl)-N-[phenyl(pyridin-2-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(4-fluorophenyl)-N-[phenyl(pyridin-2-yl)methyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(4-fluorophenyl)-N-[phenyl(2-pyridinyl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.418631
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.9661233
• LogD (pH = 7.4): 3.968111
• Log P: 3.9722269
• 摩尔折射率: 104.87 cm^3
• 极化性: 40.697006 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.9
• LOG S: -3.09
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5