N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-3,3-dimethylcyclohexan-1-amine

• ChemBase编号: 486699
• 分子式: C15H28N4
• 平均质量: 264.40962
• 单一同位素质量: 264.23139692
• SMILES: n1c(n(nc1C)CCCNC1CC(CCC1)(C)C)C
• Canonical SMILES: Cc1nn(c(n1)C)CCCNC1CCCC(C1)(C)C
• InChI: InChI=1S/C15H28N4/c1-12-17-13(2)19(18-12)10-6-9-16-14-7-5-8-15(3,4)11-14/h14,16H,5-11H2,1-4H3
• InChIKey: PHBVTRAUEKTSOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-3,3-dimethylcyclohexan-1-amine
• IUPAC传统名: N-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]-3,3-dimethylcyclohexan-1-amine
• 别名: (3,3-dimethylcyclohexyl)[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9405712
• LogD (pH = 7.4): -0.67253155
• Log P: 2.4247422
• 摩尔折射率: 90.8283 cm^3
• 极化性: 30.753752 Å^3
• 极化表面积: 42.74 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: 3
• 质子供体: 1
• Log P: 3.24
• LOG S: -2.89
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 5