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

• ChemBase编号: 563589
• 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)CCc1ccccc1)c1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)c1nc(nn1CCc1ccccc1)C
• InChI: InChI=1S/C18H19N3O/c1-14-19-18(17-9-7-16(13-22)8-10-17)21(20-14)12-11-15-5-3-2-4-6-15/h2-10,22H,11-13H2,1H3
• InChIKey: AZBBYARYRJUTME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.924181
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4757295
• LogD (pH = 7.4): 3.475807
• Log P: 3.475808
• 摩尔折射率: 110.045 cm^3
• 极化性: 33.87479 Å^3
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.84
• LOG S: -3.77
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 5