1-[(4-chlorophenyl)methyl]-N-(1H-imidazol-2-ylmethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 545544
• 分子式: C15H15ClN6O
• 平均质量: 330.7722
• 单一同位素质量: 330.09958681
• SMILES: c1(nnn(c1)Cc1ccc(Cl)cc1)C(=O)N(Cc1ncc[nH]1)C
• Canonical SMILES: Clc1ccc(cc1)Cn1nnc(c1)C(=O)N(Cc1ncc[nH]1)C
• InChI: InChI=1S/C15H15ClN6O/c1-21(10-14-17-6-7-18-14)15(23)13-9-22(20-19-13)8-11-2-4-12(16)5-3-11/h2-7,9H,8,10H2,1H3,(H,17,18)
• InChIKey: JVSADCZDWBQCTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.607079
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0815207
• LogD (pH = 7.4): 1.6870533
• Log P: 1.7117602
• 摩尔折射率: 98.13 cm^3
• 极化性: 32.474083 Å^3
• 极化表面积: 79.7 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: 4
• 质子供体: 1
• Log P: -0.25
• LOG S: -2.71
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5