1-[3-methyl-1-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]-1-phenylethan-1-ol

• ChemBase编号: 742117
• 分子式: C18H19N3O
• 平均质量: 293.36296
• 单一同位素质量: 293.15281224
• SMILES: c1(n(nc(n1)C)c1ccc(cc1)C)C(c1ccccc1)(O)C
• Canonical SMILES: Cc1ccc(cc1)n1nc(nc1C(c1ccccc1)(O)C)C
• InChI: InChI=1S/C18H19N3O/c1-13-9-11-16(12-10-13)21-17(19-14(2)20-21)18(3,22)15-7-5-4-6-8-15/h4-12,22H,1-3H3
• InChIKey: CCIWFQRKDVMWMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-methyl-1-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]-1-phenylethan-1-ol
• IUPAC传统名: 1-[5-methyl-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-1-phenylethanol
• 别名: 1-[3-methyl-1-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]-1-phenylethanol

理论计算性质

JChem

• Acid pKa: 12.584077
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7786634
• LogD (pH = 7.4): 3.7786655
• Log P: 3.7786684
• 摩尔折射率: 88.6745 cm^3
• 极化性: 33.953373 Å^3
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.05
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 3