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

• ChemBase编号: 487167
• 分子式: C14H17ClN4O
• 平均质量: 292.76398
• 单一同位素质量: 292.10908886
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)Cc1ccccc1Cl)CC
• InChI: InChI=1S/C14H17ClN4O/c1-3-18(4-2)14(20)13-10-19(17-16-13)9-11-7-5-6-8-12(11)15/h5-8,10H,3-4,9H2,1-2H3
• InChIKey: UCVVZYKWZFIXHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7462063
• LogD (pH = 7.4): 2.7462065
• Log P: 2.7462065
• 摩尔折射率: 90.7328 cm^3
• 极化性: 29.721788 Å^3
• 极化表面积: 51.02 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: 4
• 质子供体: 0
• Log P: 1.93
• LOG S: -2.73
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3