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

• ChemBase编号: 682315
• 分子式: C18H19N3O
• 平均质量: 293.36296
• 单一同位素质量: 293.15281224
• SMILES: n1(c(nc(n1)C)c1ccc(cc1)CO)Cc1c(C)cccc1
• Canonical SMILES: OCc1ccc(cc1)c1nc(nn1Cc1ccccc1C)C
• InChI: InChI=1S/C18H19N3O/c1-13-5-3-4-6-17(13)11-21-18(19-14(2)20-21)16-9-7-15(12-22)8-10-16/h3-10,22H,11-12H2,1-2H3
• InChIKey: STTBGXUMGQBXSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.923745
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7012427
• LogD (pH = 7.4): 3.7013142
• Log P: 3.7013152
• 摩尔折射率: 110.3312 cm^3
• 极化性: 33.87344 Å^3
• 极化表面积: 50.94 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: 1
• Log P: 2.89
• LOG S: -3.81
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 4