1-[3-(2,6-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(thiophen-2-yl)ethane-1,2-dione

• ChemBase编号: 666757
• 分子式: C18H13F2N3O2S
• 平均质量: 373.3765264
• 单一同位素质量: 373.06965411
• SMILES: c12c(n[nH]c2CCN(C(=O)C(=O)c2sccc2)C1)c1c(F)cccc1F
• Canonical SMILES: O=C(C(=O)N1CCc2c(C1)c(n[nH]2)c1c(F)cccc1F)c1cccs1
• InChI: InChI=1S/C18H13F2N3O2S/c19-11-3-1-4-12(20)15(11)16-10-9-23(7-6-13(10)21-22-16)18(25)17(24)14-5-2-8-26-14/h1-5,8H,6-7,9H2,(H,21,22)
• InChIKey: JYHSLVKNHCIXIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2,6-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(thiophen-2-yl)ethane-1,2-dione
• IUPAC传统名: 1-[3-(2,6-difluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(thiophen-2-yl)ethane-1,2-dione
• 别名: 2-[3-(2,6-difluorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxo-1-(2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 11.915661
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1220908
• LogD (pH = 7.4): 3.12209
• Log P: 3.1221032
• 摩尔折射率: 93.5557 cm^3
• 极化性: 35.505974 Å^3
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.42
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 3