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

• ChemBase编号: 632928
• 分子式: C16H18ClN7O
• 平均质量: 359.81342
• 单一同位素质量: 359.12613591
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)NCc1n(cnn1)CCC
• Canonical SMILES: CCCn1cnnc1CNC(=O)c1nnn(c1)Cc1ccccc1Cl
• InChI: InChI=1S/C16H18ClN7O/c1-2-7-23-11-19-21-15(23)8-18-16(25)14-10-24(22-20-14)9-12-5-3-4-6-13(12)17/h3-6,10-11H,2,7-9H2,1H3,(H,18,25)
• InChIKey: ZRQJLFCECIHMRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.545233
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6305199
• LogD (pH = 7.4): 1.6306098
• Log P: 1.6306388
• 摩尔折射率: 107.6188 cm^3
• 极化性: 35.222557 Å^3
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.68
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 7