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

• ChemBase编号: 403987
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)N(CCOc1ccc(cc1)C)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)C1CCCCC1)CCOc1ccc(cc1)C
• InChI: InChI=1S/C19H26N4O2/c1-15-8-10-17(11-9-15)25-13-12-22(2)19(24)18-14-23(21-20-18)16-6-4-3-5-7-16/h8-11,14,16H,3-7,12-13H2,1-2H3
• InChIKey: AVKFNQJZYPHHPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N-methyl-N-[2-(4-methylphenoxy)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-cyclohexyl-N-methyl-N-[2-(4-methylphenoxy)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-cyclohexyl-N-methyl-N-[2-(4-methylphenoxy)ethyl]-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): 3.6608143
• LogD (pH = 7.4): 3.6608143
• Log P: 3.6608143
• 摩尔折射率: 108.4258 cm^3
• 极化性: 36.909657 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.18
• LOG S: -4.46
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6