3,3,5,5-tetramethyl-N-{1-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}cyclohexan-1-amine

• ChemBase编号: 369141
• 分子式: C17H32N4
• 平均质量: 292.46278
• 单一同位素质量: 292.26269704
• SMILES: c1(n(cnn1)C(C)C)C(NC1CC(CC(C1)(C)C)(C)C)C
• Canonical SMILES: CC(c1nncn1C(C)C)NC1CC(C)(C)CC(C1)(C)C
• InChI: InChI=1S/C17H32N4/c1-12(2)21-11-18-20-15(21)13(3)19-14-8-16(4,5)10-17(6,7)9-14/h11-14,19H,8-10H2,1-7H3
• InChIKey: FDYRSMCZNDBFLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3,5,5-tetramethyl-N-{1-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}cyclohexan-1-amine
• IUPAC传统名: N-[1-(4-isopropyl-1,2,4-triazol-3-yl)ethyl]-3,3,5,5-tetramethylcyclohexan-1-amine
• 别名: N-[1-(4-isopropyl-4H-1,2,4-triazol-3-yl)ethyl]-3,3,5,5-tetramethylcyclohexanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3420114
• LogD (pH = 7.4): 2.0452814
• Log P: 3.0650656
• 摩尔折射率: 89.4236 cm^3
• 极化性: 34.608917 Å^3
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.39
• LOG S: -3.22
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 4