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

• ChemBase编号: 385212
• 分子式: C15H15N3O
• 平均质量: 253.2991
• 单一同位素质量: 253.12151212
• SMILES: n1(c(nc(n1)C)[C@@H](O)C)c1c2c(ccc1)cccc2
• Canonical SMILES: Cc1nn(c(n1)[C@@H](O)C)c1cccc2c1cccc2
• InChI: InChI=1S/C15H15N3O/c1-10(19)15-16-11(2)17-18(15)14-9-5-7-12-6-3-4-8-13(12)14/h3-10,19H,1-2H3/t10-/m0/s1
• InChIKey: ZUUIHWJRODRZCH-JTQLQIEISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.670739
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7676446
• LogD (pH = 7.4): 2.7676518
• Log P: 2.767652
• 摩尔折射率: 75.3052 cm^3
• 极化性: 30.133627 Å^3
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.11
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 2