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

• ChemBase编号: 655829
• 分子式: C16H17ClN6O
• 平均质量: 344.79878
• 单一同位素质量: 344.11523687
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: Cc1c[nH]c(n1)CN(C(=O)c1nnn(c1)Cc1ccccc1Cl)C
• InChI: InChI=1S/C16H17ClN6O/c1-11-7-18-15(19-11)10-22(2)16(24)14-9-23(21-20-14)8-12-5-3-4-6-13(12)17/h3-7,9H,8,10H2,1-2H3,(H,18,19)
• InChIKey: NZAZOKWNPJUUFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.999268
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2148377
• LogD (pH = 7.4): 1.8239264
• Log P: 1.8431304
• 摩尔折射率: 102.7215 cm^3
• 极化性: 34.237232 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: 5
• 质子供体: 1
• Log P: 1.16
• LOG S: -4.19
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5