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

• ChemBase编号: 481059
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c1(nnn(c1)CCC1CCCCC1)C(=O)N(C1CCOC1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CCC1CCCCC1)C1COCC1
• InChI: InChI=1S/C16H26N4O2/c1-19(14-8-10-22-12-14)16(21)15-11-20(18-17-15)9-7-13-5-3-2-4-6-13/h11,13-14H,2-10,12H2,1H3
• InChIKey: ZPHRJVDBAPYEJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-cyclohexylethyl)-N-methyl-N-(oxolan-3-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-cyclohexylethyl)-N-methyl-N-(oxolan-3-yl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-cyclohexylethyl)-N-methyl-N-(tetrahydro-3-furanyl)-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): 2.0861971
• LogD (pH = 7.4): 2.0861974
• Log P: 2.0861974
• 摩尔折射率: 95.8513 cm^3
• 极化性: 32.22794 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: 1.83
• LOG S: -2.78
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5