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

• ChemBase编号: 844719
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: n1(c(nc(n1)C)[C@H](Cc1ccccc1)O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1nc(nc1[C@H](Cc1ccccc1)O)C
• InChI: InChI=1S/C18H19N3O2/c1-13-19-18(16(22)12-14-8-4-3-5-9-14)21(20-13)15-10-6-7-11-17(15)23-2/h3-11,16,22H,12H2,1-2H3/t16-/m0/s1
• InChIKey: QGXQCLYFFGVFLP-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.2738
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2210474
• LogD (pH = 7.4): 3.2210538
• Log P: 3.2210543
• 摩尔折射率: 89.9372 cm^3
• 极化性: 34.623486 Å^3
• 极化表面积: 60.17 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: 4
• 质子供体: 1
• Log P: 2.87
• LOG S: -3.91
• 极化表面积: 60.17 Å^2
• 可自由旋转的化学键: 5