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

• ChemBase编号: 408111
• 分子式: C18H24ClN5O2
• 平均质量: 377.86846
• 单一同位素质量: 377.16185271
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)N(CCN1CCOCC1)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)Cc1ccccc1Cl)CCN1CCOCC1
• InChI: InChI=1S/C18H24ClN5O2/c1-2-23(8-7-22-9-11-26-12-10-22)18(25)17-14-24(21-20-17)13-15-5-3-4-6-16(15)19/h3-6,14H,2,7-13H2,1H3
• InChIKey: ZHHCMDIDFJQRFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5638906
• LogD (pH = 7.4): 2.1722505
• Log P: 2.1895425
• 摩尔折射率: 113.0778 cm^3
• 极化性: 38.590458 Å^3
• 极化表面积: 63.49 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: 0
• Log P: 0.49
• LOG S: -2.37
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7