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

• ChemBase编号: 642574
• 分子式: C17H24ClN5O
• 平均质量: 349.85836
• 单一同位素质量: 349.16693809
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)N(CCN(CC)CC)C
• Canonical SMILES: CCN(CCN(C(=O)c1nnn(c1)Cc1ccccc1Cl)C)CC
• InChI: InChI=1S/C17H24ClN5O/c1-4-22(5-2)11-10-21(3)17(24)16-13-23(20-19-16)12-14-8-6-7-9-15(14)18/h6-9,13H,4-5,10-12H2,1-3H3
• InChIKey: QLCYEKGQNQMUIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.44256508
• LogD (pH = 7.4): 1.1447104
• Log P: 2.764851
• 摩尔折射率: 108.7519 cm^3
• 极化性: 36.756763 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.6
• LOG S: -1.79
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5