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

• ChemBase编号: 819016
• 分子式: C18H19N3OS2
• 平均质量: 357.49296
• 单一同位素质量: 357.09695424
• SMILES: c12CN(C(=O)c3cc4c(scc4)cc3)CCc1[nH]nc2CCSC
• Canonical SMILES: CSCCc1n[nH]c2c1CN(CC2)C(=O)c1ccc2c(c1)ccs2
• InChI: InChI=1S/C18H19N3OS2/c1-23-8-6-16-14-11-21(7-4-15(14)19-20-16)18(22)13-2-3-17-12(10-13)5-9-24-17/h2-3,5,9-10H,4,6-8,11H2,1H3,(H,19,20)
• InChIKey: PFRAWDCLPQZRBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.396327
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0961368
• LogD (pH = 7.4): 3.0966156
• Log P: 3.0966218
• 摩尔折射率: 101.5401 cm^3
• 极化性: 39.019485 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.33
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4