1-(2-cyclohexylethyl)-N-methyl-N-(oxan-4-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 546281
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c1(nnn(c1)CCC1CCCCC1)C(=O)N(C1CCOCC1)C
• Canonical SMILES: O=C(N(C1CCOCC1)C)c1nnn(c1)CCC1CCCCC1
• InChI: InChI=1S/C17H28N4O2/c1-20(15-8-11-23-12-9-15)17(22)16-13-21(19-18-16)10-7-14-5-3-2-4-6-14/h13-15H,2-12H2,1H3
• InChIKey: IVHJYSZAAAWWQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-cyclohexylethyl)-N-methyl-N-(oxan-4-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-cyclohexylethyl)-N-methyl-N-(oxan-4-yl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-cyclohexylethyl)-N-methyl-N-(tetrahydro-2H-pyran-4-yl)-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): 2.146157
• LogD (pH = 7.4): 2.146157
• Log P: 2.146157
• 摩尔折射率: 100.7167 cm^3
• 极化性: 34.062855 Å^3
• 极化表面积: 60.25 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: 5
• 质子供体: 0
• Log P: 1.2
• LOG S: -3.38
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5