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

• ChemBase编号: 848723
• 分子式: C18H17ClN4O2
• 平均质量: 356.80618
• 单一同位素质量: 356.10400348
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1nnn(c1)Cc1ccccc1Cl
• InChI: InChI=1S/C18H17ClN4O2/c1-25-15-8-6-13(7-9-15)10-20-18(24)17-12-23(22-21-17)11-14-4-2-3-5-16(14)19/h2-9,12H,10-11H2,1H3,(H,20,24)
• InChIKey: OLDZLGSCRLXFGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.7179365
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.375716
• LogD (pH = 7.4): 3.3756979
• Log P: 3.3757164
• 摩尔折射率: 107.4147 cm^3
• 极化性: 36.301105 Å^3
• 极化表面积: 69.04 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: 1
• Log P: 3.09
• LOG S: -4.72
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5