1-[(3-chlorophenyl)methyl]-N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 643633
• 分子式: C20H17ClN6O
• 平均质量: 392.84158
• 单一同位素质量: 392.11523687
• SMILES: c1(nnn(c1)Cc1cc(Cl)ccc1)C(=O)NCc1c(n2cncc2)cccc1
• Canonical SMILES: Clc1cccc(c1)Cn1nnc(c1)C(=O)NCc1ccccc1n1ccnc1
• InChI: InChI=1S/C20H17ClN6O/c21-17-6-3-4-15(10-17)12-27-13-18(24-25-27)20(28)23-11-16-5-1-2-7-19(16)26-9-8-22-14-26/h1-10,13-14H,11-12H2,(H,23,28)
• InChIKey: CRADTBQVSXMPOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-chlorophenyl)methyl]-N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(3-chlorophenyl)methyl]-N-{[2-(imidazol-1-yl)phenyl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: 1-(3-chlorobenzyl)-N-[2-(1H-imidazol-1-yl)benzyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.687346
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.821736
• LogD (pH = 7.4): 3.264159
• Log P: 3.2965522
• 摩尔折射率: 128.8999 cm^3
• 极化性: 40.84528 Å^3
• 极化表面积: 77.63 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: 4
• 质子供体: 1
• Log P: 2.47
• LOG S: -4.17
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6