3-(2H-1,3-benzodioxol-5-yl)-5-[1-(methylsulfanyl)propan-2-yl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 589998
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: c12c(n[nH]c1CCN(C2)C(CSC)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CSCC(N1CCc2c(C1)c(n[nH]2)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C17H21N3O2S/c1-11(9-23-2)20-6-5-14-13(8-20)17(19-18-14)12-3-4-15-16(7-12)22-10-21-15/h3-4,7,11H,5-6,8-10H2,1-2H3,(H,18,19)
• InChIKey: OIZGBLGBANPPHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-yl)-5-[1-(methylsulfanyl)propan-2-yl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-yl)-5-[1-(methylsulfanyl)propan-2-yl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 3-(1,3-benzodioxol-5-yl)-5-[1-methyl-2-(methylthio)ethyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.395106
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3145367
• LogD (pH = 7.4): 2.0823364
• Log P: 2.815268
• 摩尔折射率: 93.6614 cm^3
• 极化性: 37.213966 Å^3
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.73
• LOG S: -3.17
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 3