1-{3-[(4-methoxyphenyl)methyl]-5-[(methylsulfanyl)methyl]-1H-1,2,4-triazol-1-yl}butan-2-ol

• ChemBase编号: 683304
• 分子式: C16H23N3O2S
• 平均质量: 321.43772
• 单一同位素质量: 321.15109799
• SMILES: n1(c(nc(n1)Cc1ccc(cc1)OC)CSC)CC(O)CC
• Canonical SMILES: CSCc1nc(nn1CC(CC)O)Cc1ccc(cc1)OC
• InChI: InChI=1S/C16H23N3O2S/c1-4-13(20)10-19-16(11-22-3)17-15(18-19)9-12-5-7-14(21-2)8-6-12/h5-8,13,20H,4,9-11H2,1-3H3
• InChIKey: JQHSWLDKWLFWET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(4-methoxyphenyl)methyl]-5-[(methylsulfanyl)methyl]-1H-1,2,4-triazol-1-yl}butan-2-ol
• IUPAC传统名: 1-{3-[(4-methoxyphenyl)methyl]-5-[(methylsulfanyl)methyl]-1,2,4-triazol-1-yl}butan-2-ol
• 别名: 1-{3-(4-methoxybenzyl)-5-[(methylthio)methyl]-1H-1,2,4-triazol-1-yl}butan-2-ol

理论计算性质

JChem

• Acid pKa: 14.725861
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7666466
• LogD (pH = 7.4): 2.7666755
• Log P: 2.766676
• 摩尔折射率: 102.101 cm^3
• 极化性: 34.775536 Å^3
• 极化表面积: 60.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.45
• 极化表面积: 60.17 Å^2
• 可自由旋转的化学键: 8