2-{5-[1-(2H-1,3-benzodioxol-5-yloxy)ethyl]-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase编号: 604862
• 分子式: C16H19N3O5S
• 平均质量: 365.40416
• 单一同位素质量: 365.10454172
• SMILES: n1(c(nc(n1)CCSC)C(Oc1cc2c(OCO2)cc1)C)CC(=O)O
• Canonical SMILES: CSCCc1nn(c(n1)C(Oc1ccc2c(c1)OCO2)C)CC(=O)O
• InChI: InChI=1S/C16H19N3O5S/c1-10(24-11-3-4-12-13(7-11)23-9-22-12)16-17-14(5-6-25-2)18-19(16)8-15(20)21/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,20,21)
• InChIKey: OIKOZOWWOOSKNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[1-(2H-1,3-benzodioxol-5-yloxy)ethyl]-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC传统名: {5-[1-(2H-1,3-benzodioxol-5-yloxy)ethyl]-3-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-1-yl}acetic acid
• 别名: {5-[1-(1,3-benzodioxol-5-yloxy)ethyl]-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.2617714
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.3664692
• LogD (pH = 7.4): -0.89174014
• Log P: 2.5915544
• 摩尔折射率: 102.5893 cm^3
• 极化性: 35.481335 Å^3
• 极化表面积: 95.7 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: 7
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.25
• 极化表面积: 95.7 Å^2
• 可自由旋转的化学键: 8