1-(cyclohexylmethyl)-N-methyl-N-(oxan-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 741605
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)N(CC1OCCCC1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CC1CCCCC1)CC1CCCCO1
• InChI: InChI=1S/C17H28N4O2/c1-20(12-15-9-5-6-10-23-15)17(22)16-13-21(19-18-16)11-14-7-3-2-4-8-14/h13-15H,2-12H2,1H3
• InChIKey: VGGPEKOHRVFQSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-methyl-N-(oxan-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-methyl-N-(oxan-2-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-methyl-N-(tetrahydro-2H-pyran-2-ylmethyl)-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): 2.6815135
• LogD (pH = 7.4): 2.6815138
• Log P: 2.6815138
• 摩尔折射率: 100.4189 cm^3
• 极化性: 34.062847 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: 4
• 质子供体: 0
• Log P: 0.99
• LOG S: -2.38
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5