[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl](4-methoxy-4-methylpentan-2-yl)amine

• ChemBase编号: 522211
• 分子式: C16H30N4O
• 平均质量: 294.4356
• 单一同位素质量: 294.2419616
• SMILES: n1(c(nnc1)CNC(CC(OC)(C)C)C)C1CCCCC1
• Canonical SMILES: COC(CC(NCc1nncn1C1CCCCC1)C)(C)C
• InChI: InChI=1S/C16H30N4O/c1-13(10-16(2,3)21-4)17-11-15-19-18-12-20(15)14-8-6-5-7-9-14/h12-14,17H,5-11H2,1-4H3
• InChIKey: NSEGXJUFPQNEMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl](4-methoxy-4-methylpentan-2-yl)amine
• IUPAC传统名: [(4-cyclohexyl-1,2,4-triazol-3-yl)methyl](4-methoxy-4-methylpentan-2-yl)amine
• 别名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-4-methoxy-4-methylpentan-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.67307186
• LogD (pH = 7.4): 1.0524178
• Log P: 1.6754969
• 摩尔折射率: 87.0996 cm^3
• 极化性: 33.450493 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: 1.53
• LOG S: -1.65
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 7