5-(2,5-difluorobenzenesulfonyl)-3-[2-(methylsulfanyl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 327813
• 分子式: C15H17F2N3O2S2
• 平均质量: 373.4411864
• 单一同位素质量: 373.07302524
• SMILES: S(=O)(=O)(c1cc(ccc1F)F)N1Cc2c([nH]nc2CCSC)CC1
• Canonical SMILES: CSCCc1n[nH]c2c1CN(CC2)S(=O)(=O)c1cc(F)ccc1F
• InChI: InChI=1S/C15H17F2N3O2S2/c1-23-7-5-14-11-9-20(6-4-13(11)18-19-14)24(21,22)15-8-10(16)2-3-12(15)17/h2-3,8H,4-7,9H2,1H3,(H,18,19)
• InChIKey: RNXRGLXOSIEKSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.386385
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2609124
• LogD (pH = 7.4): 2.2613852
• Log P: 2.2613914
• 摩尔折射率: 91.7123 cm^3
• 极化性: 34.78284 Å^3
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.6
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4