1-(cyclohexylmethyl)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 466188
• 分子式: C15H22N6O2
• 平均质量: 318.37418
• 单一同位素质量: 318.18042397
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)N(Cc1nonc1C)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CC1CCCCC1)Cc1nonc1C
• InChI: InChI=1S/C15H22N6O2/c1-11-13(18-23-17-11)9-20(2)15(22)14-10-21(19-16-14)8-12-6-4-3-5-7-12/h10,12H,3-9H2,1-2H3
• InChIKey: LGBPKYFDUWPTHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0
• Log P: 0.18
• LOG S: -2.99
• 极化表面积: 89.94 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3445164
• LogD (pH = 7.4): 1.3445165
• Log P: 1.3445165
• 摩尔折射率: 96.6157 cm^3
• 极化性: 31.435686 Å^3
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 5