N-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-1-[(2,6-difluorophenyl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 578134
• 分子式: C20H15ClF2N6O
• 平均质量: 428.8225064
• 单一同位素质量: 428.09639325
• SMILES: c1(nnn(c1)Cc1c(F)cccc1F)C(=O)NCc1c(n[nH]c1)c1ccc(cc1)Cl
• Canonical SMILES: O=C(c1nnn(c1)Cc1c(F)cccc1F)NCc1c[nH]nc1c1ccc(cc1)Cl
• InChI: InChI=1S/C20H15ClF2N6O/c21-14-6-4-12(5-7-14)19-13(9-25-27-19)8-24-20(30)18-11-29(28-26-18)10-15-16(22)2-1-3-17(15)23/h1-7,9,11H,8,10H2,(H,24,30)(H,25,27)
• InChIKey: BCNHHHOBNKGSNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-1-[(2,6-difluorophenyl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-1-[(2,6-difluorophenyl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: N-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-1-(2,6-difluorobenzyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.572251
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.1559377
• LogD (pH = 7.4): 4.156024
• Log P: 4.156051
• 摩尔折射率: 119.8359 cm^3
• 极化性: 40.926567 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.4
• LOG S: -6.1
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6