1-[3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(phenylsulfanyl)ethan-1-one

• ChemBase编号: 859796
• 分子式: C20H18FN3OS
• 平均质量: 367.4398232
• 单一同位素质量: 367.11546143
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CSc1ccccc1)c1c(F)cccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1ccccc1F)CSc1ccccc1
• InChI: InChI=1S/C20H18FN3OS/c21-17-9-5-4-8-15(17)20-16-12-24(11-10-18(16)22-23-20)19(25)13-26-14-6-2-1-3-7-14/h1-9H,10-13H2,(H,22,23)
• InChIKey: GPRXZOFOIDARDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(phenylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[3-(2-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(phenylsulfanyl)ethanone
• 别名: 3-(2-fluorophenyl)-5-[(phenylthio)acetyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.335524
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3441114
• LogD (pH = 7.4): 3.3441439
• Log P: 3.3441448
• 摩尔折射率: 103.2428 cm^3
• 极化性: 40.061485 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: 3.42
• LOG S: -5.24
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4