(1S)-1-[1-(2-methylpyridin-4-yl)-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]ethan-1-ol

• ChemBase编号: 723080
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: n1(c(nc(n1)CCc1ccccc1)[C@@H](O)C)c1cc(ncc1)C
• Canonical SMILES: Cc1nccc(c1)n1nc(nc1[C@@H](O)C)CCc1ccccc1
• InChI: InChI=1S/C18H20N4O/c1-13-12-16(10-11-19-13)22-18(14(2)23)20-17(21-22)9-8-15-6-4-3-5-7-15/h3-7,10-12,14,23H,8-9H2,1-2H3/t14-/m0/s1
• InChIKey: BZIWFONCCWTRRT-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (1S)-1-[1-(2-methylpyridin-4-yl)-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]ethan-1-ol
• IUPAC传统名: (1S)-1-[2-(2-methylpyridin-4-yl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethanol
• 别名: (1S)-1-[1-(2-methylpyridin-4-yl)-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]ethanol

理论计算性质

JChem

• Acid pKa: 13.669533
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.477056
• LogD (pH = 7.4): 2.3061898
• Log P: 2.9600995
• 摩尔折射率: 90.6125 cm^3
• 极化性: 34.811455 Å^3
• 极化表面积: 63.83 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: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.62
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 5