[4-(2-methoxy-5-methylphenyl)-4H-1,2,4-triazol-3-yl](phenyl)methanol

• ChemBase编号: 344475
• 分子式: C17H17N3O2
• 平均质量: 295.33578
• 单一同位素质量: 295.1320768
• SMILES: n1(c(nnc1)C(c1ccccc1)O)c1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1n1cnnc1C(c1ccccc1)O)C
• InChI: InChI=1S/C17H17N3O2/c1-12-8-9-15(22-2)14(10-12)20-11-18-19-17(20)16(21)13-6-4-3-5-7-13/h3-11,16,21H,1-2H3
• InChIKey: MEFQYOVYKMRLQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-(2-methoxy-5-methylphenyl)-4H-1,2,4-triazol-3-yl](phenyl)methanol
• IUPAC传统名: [4-(2-methoxy-5-methylphenyl)-1,2,4-triazol-3-yl](phenyl)methanol
• 别名: [4-(2-methoxy-5-methylphenyl)-4H-1,2,4-triazol-3-yl](phenyl)methanol

理论计算性质

JChem

• Acid pKa: 12.630828
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.373916
• LogD (pH = 7.4): 2.373952
• Log P: 2.3739548
• 摩尔折射率: 96.2278 cm^3
• 极化性: 32.86545 Å^3
• 极化表面积: 60.17 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: 4
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.01
• 极化表面积: 60.17 Å^2
• 可自由旋转的化学键: 4