N-{2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-3,3-dimethylcyclohexan-1-amine

• ChemBase编号: 578843
• 分子式: C15H28N4O
• 平均质量: 280.40902
• 单一同位素质量: 280.22631154
• SMILES: n1(c(nnc1)CCNC1CC(CCC1)(C)C)CCOC
• Canonical SMILES: COCCn1cnnc1CCNC1CCCC(C1)(C)C
• InChI: InChI=1S/C15H28N4O/c1-15(2)7-4-5-13(11-15)16-8-6-14-18-17-12-19(14)9-10-20-3/h12-13,16H,4-11H2,1-3H3
• InChIKey: PCVZMZGTYVIMEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-3,3-dimethylcyclohexan-1-amine
• IUPAC传统名: N-{2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl}-3,3-dimethylcyclohexan-1-amine
• 别名: (3,3-dimethylcyclohexyl){2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8992146
• LogD (pH = 7.4): -1.2894303
• Log P: 1.3258895
• 摩尔折射率: 82.4815 cm^3
• 极化性: 31.533176 Å^3
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.83
• LOG S: -0.95
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 7