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

• ChemBase编号: 359180
• 分子式: C11H11ClN4O
• 平均质量: 250.68424
• 单一同位素质量: 250.06213867
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1nnn(c1)Cc1ccccc1Cl
• InChI: InChI=1S/C11H11ClN4O/c1-13-11(17)10-7-16(15-14-10)6-8-4-2-3-5-9(8)12/h2-5,7H,6H2,1H3,(H,13,17)
• InChIKey: WTPXWSZWMGOTKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.615328
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8089141
• LogD (pH = 7.4): 1.808891
• Log P: 1.8089145
• 摩尔折射率: 76.3389 cm^3
• 极化性: 24.229012 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.71
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3