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

• ChemBase编号: 533345
• 分子式: C14H17ClN4O3
• 平均质量: 324.76278
• 单一同位素质量: 324.0989181
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)N(CCO)CCO
• Canonical SMILES: OCCN(C(=O)c1nnn(c1)Cc1ccccc1Cl)CCO
• InChI: InChI=1S/C14H17ClN4O3/c15-12-4-2-1-3-11(12)9-19-10-13(16-17-19)14(22)18(5-7-20)6-8-21/h1-4,10,20-21H,5-9H2
• InChIKey: GGCAUWFCAWAWLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.272397
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6523864
• LogD (pH = 7.4): 0.65238655
• Log P: 0.65238655
• 摩尔折射率: 93.8202 cm^3
• 极化性: 31.051168 Å^3
• 极化表面积: 91.48 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: 6
• 质子供体: 2
• Log P: 0.28
• LOG S: -2.01
• 极化表面积: 91.48 Å^2
• 可自由旋转的化学键: 7