1-[1-(2H-1,3-benzodioxol-5-yl)-3-methyl-1H-1,2,4-triazol-5-yl]-3-(methylsulfanyl)propan-1-ol

• ChemBase编号: 427456
• 分子式: C14H17N3O3S
• 平均质量: 307.36808
• 单一同位素质量: 307.09906242
• SMILES: n1(c(nc(n1)C)C(CCSC)O)c1cc2c(OCO2)cc1
• Canonical SMILES: CSCCC(c1nc(nn1c1ccc2c(c1)OCO2)C)O
• InChI: InChI=1S/C14H17N3O3S/c1-9-15-14(11(18)5-6-21-2)17(16-9)10-3-4-12-13(7-10)20-8-19-12/h3-4,7,11,18H,5-6,8H2,1-2H3
• InChIKey: NKDJAQSTQZLPCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2H-1,3-benzodioxol-5-yl)-3-methyl-1H-1,2,4-triazol-5-yl]-3-(methylsulfanyl)propan-1-ol
• IUPAC传统名: 1-[2-(2H-1,3-benzodioxol-5-yl)-5-methyl-1,2,4-triazol-3-yl]-3-(methylsulfanyl)propan-1-ol
• 别名: 1-[1-(1,3-benzodioxol-5-yl)-3-methyl-1H-1,2,4-triazol-5-yl]-3-(methylthio)propan-1-ol

理论计算性质

JChem

• Acid pKa: 13.355764
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0688324
• LogD (pH = 7.4): 2.0688393
• Log P: 2.0688398
• 摩尔折射率: 81.7106 cm^3
• 极化性: 31.808155 Å^3
• 极化表面积: 69.4 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: 5
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.41
• 极化表面积: 69.4 Å^2
• 可自由旋转的化学键: 5