4-[1-(2-hydroxyethyl)-3-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-yl]-1λ6-thiane-1,1-dione

• ChemBase编号: 734343
• 分子式: C17H23N3O4S
• 平均质量: 365.44722
• 单一同位素质量: 365.14092723
• SMILES: n1c(n(nc1Cc1c(OC)cccc1)CCO)C1CCS(=O)(=O)CC1
• Canonical SMILES: OCCn1nc(nc1C1CCS(=O)(=O)CC1)Cc1ccccc1OC
• InChI: InChI=1S/C17H23N3O4S/c1-24-15-5-3-2-4-14(15)12-16-18-17(20(19-16)8-9-21)13-6-10-25(22,23)11-7-13/h2-5,13,21H,6-12H2,1H3
• InChIKey: ZMYMWOQWLIVPSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-hydroxyethyl)-3-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-yl]-1λ^6-thiane-1,1-dione
• IUPAC传统名: 4-[2-(2-hydroxyethyl)-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-1λ^6-thiane-1,1-dione
• 别名: 2-[5-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-3-(2-methoxybenzyl)-1H-1,2,4-triazol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.385735
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6203029
• LogD (pH = 7.4): 0.6203443
• Log P: 0.6203448
• 摩尔折射率: 106.7832 cm^3
• 极化性: 37.056896 Å^3
• 极化表面积: 94.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.06
• LOG S: -1.81
• 极化表面积: 94.31 Å^2
• 可自由旋转的化学键: 6