2-(1-cyclohexyl-3-cyclopropyl-1H-1,2,4-triazol-5-yl)-1-(3,4-dimethoxyphenyl)ethan-1-amine

• ChemBase编号: 458747
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(nc(nn1C1CCCCC1)C1CC1)CC(c1cc(c(cc1)OC)OC)N
• Canonical SMILES: COc1cc(ccc1OC)C(Cc1nc(nn1C1CCCCC1)C1CC1)N
• InChI: InChI=1S/C21H30N4O2/c1-26-18-11-10-15(12-19(18)27-2)17(22)13-20-23-21(14-8-9-14)24-25(20)16-6-4-3-5-7-16/h10-12,14,16-17H,3-9,13,22H2,1-2H3
• InChIKey: IIISZFVHJLHQNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-cyclohexyl-3-cyclopropyl-1H-1,2,4-triazol-5-yl)-1-(3,4-dimethoxyphenyl)ethan-1-amine
• IUPAC传统名: 2-(2-cyclohexyl-5-cyclopropyl-1,2,4-triazol-3-yl)-1-(3,4-dimethoxyphenyl)ethanamine
• 别名: 2-(1-cyclohexyl-3-cyclopropyl-1H-1,2,4-triazol-5-yl)-1-(3,4-dimethoxyphenyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3473986
• LogD (pH = 7.4): 1.4945786
• Log P: 3.4805284
• 摩尔折射率: 116.8823 cm^3
• 极化性: 40.966736 Å^3
• 极化表面积: 75.19 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: 5
• 质子供体: 1
• Log P: 2.68
• LOG S: -3.18
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 7