2-methyl-5-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]phenol

• ChemBase编号: 843191
• 分子式: C17H17N3O
• 平均质量: 279.33638
• 单一同位素质量: 279.13716218
• SMILES: n1c([nH]nc1CCc1ccccc1)c1cc(c(cc1)C)O
• Canonical SMILES: Cc1ccc(cc1O)c1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C17H17N3O/c1-12-7-9-14(11-15(12)21)17-18-16(19-20-17)10-8-13-5-3-2-4-6-13/h2-7,9,11,21H,8,10H2,1H3,(H,18,19,20)
• InChIKey: NTUCCOVSPGYMRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]phenol
• IUPAC传统名: 2-methyl-5-[5-(2-phenylethyl)-2H-1,2,4-triazol-3-yl]phenol
• 别名: 2-methyl-5-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]phenol

理论计算性质

JChem

• Acid pKa: 8.695468
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.647265
• LogD (pH = 7.4): 4.6266923
• Log P: 4.647625
• 摩尔折射率: 94.9905 cm^3
• 极化性: 32.024277 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.03
• LOG S: -4.09
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4