(1S)-1-[1-cyclohexyl-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]-2-(4-methoxyphenyl)ethan-1-amine

• ChemBase编号: 505056
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: c1(n(nc(n1)CCOC)C1CCCCC1)[C@H](Cc1ccc(cc1)OC)N
• Canonical SMILES: COCCc1nc(n(n1)C1CCCCC1)[C@H](Cc1ccc(cc1)OC)N
• InChI: InChI=1S/C20H30N4O2/c1-25-13-12-19-22-20(24(23-19)16-6-4-3-5-7-16)18(21)14-15-8-10-17(26-2)11-9-15/h8-11,16,18H,3-7,12-14,21H2,1-2H3/t18-/m0/s1
• InChIKey: KLWWEFRUYQHCMC-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (1S)-1-[1-cyclohexyl-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]-2-(4-methoxyphenyl)ethan-1-amine
• IUPAC传统名: (1S)-1-[2-cyclohexyl-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]-2-(4-methoxyphenyl)ethanamine
• 别名: (1S)-1-[1-cyclohexyl-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]-2-(4-methoxyphenyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5384976
• LogD (pH = 7.4): 2.2612176
• Log P: 3.1201463
• 摩尔折射率: 114.3034 cm^3
• 极化性: 39.87095 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.1
• LOG S: -3.45
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 8