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

• ChemBase编号: 396414
• 分子式: C20H15Cl2FN6O
• 平均质量: 445.2771032
• 单一同位素质量: 444.06684271
• SMILES: c1(nnn(c1)Cc1c(cc(cc1)F)Cl)C(=O)NCc1c(n[nH]c1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]cc1CNC(=O)c1nnn(c1)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C20H15Cl2FN6O/c21-15-4-1-12(2-5-15)19-14(9-25-27-19)8-24-20(30)18-11-29(28-26-18)10-13-3-6-16(23)7-17(13)22/h1-7,9,11H,8,10H2,(H,24,30)(H,25,27)
• InChIKey: ZMPMFZYUUCIIMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.572514
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.61728
• LogD (pH = 7.4): 4.617367
• Log P: 4.617394
• 摩尔折射率: 124.4243 cm^3
• 极化性: 43.11496 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: 3.97
• LOG S: -6.43
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6