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

• ChemBase编号: 728565
• 分子式: C19H17FN4O
• 平均质量: 336.3628832
• 单一同位素质量: 336.1386394
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)Cc1ccncc1)c1c(F)cccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1ccccc1F)Cc1ccncc1
• InChI: InChI=1S/C19H17FN4O/c20-16-4-2-1-3-14(16)19-15-12-24(10-7-17(15)22-23-19)18(25)11-13-5-8-21-9-6-13/h1-6,8-9H,7,10-12H2,(H,22,23)
• InChIKey: UBLRABRKROPELL-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-(pyridin-4-yl)ethan-1-one
• IUPAC传统名: 1-[3-(2-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(pyridin-4-yl)ethanone
• 别名: 3-(2-fluorophenyl)-5-(4-pyridinylacetyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.335528
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8559971
• LogD (pH = 7.4): 1.967669
• Log P: 1.9693542
• 摩尔折射率: 93.4024 cm^3
• 极化性: 36.11391 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.41
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3