6-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propanoyl]-2-(2-hydroxyethyl)-1H,2H,3H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-3-one

• ChemBase编号: 441738
• 分子式: C18H20FN5O3
• 平均质量: 373.3815032
• 单一同位素质量: 373.15501775
• SMILES: c12c([nH]n(c1=O)CCO)CN(C(=O)CCc1nc3c([nH]1)ccc(c3)F)CC2
• Canonical SMILES: OCCn1[nH]c2c(c1=O)CCN(C2)C(=O)CCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C18H20FN5O3/c19-11-1-2-13-14(9-11)21-16(20-13)3-4-17(26)23-6-5-12-15(10-23)22-24(7-8-25)18(12)27/h1-2,9,22,25H,3-8,10H2,(H,20,21)
• InChIKey: YONNBAKBLNNONB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propanoyl]-2-(2-hydroxyethyl)-1H,2H,3H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-3-one
• IUPAC传统名: 6-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propanoyl]-2-(2-hydroxyethyl)-1H,4H,5H,7H-pyrazolo[3,4-c]pyridin-3-one
• 别名: 6-[3-(5-fluoro-1H-benzimidazol-2-yl)propanoyl]-2-(2-hydroxyethyl)-1,2,4,5,6,7-hexahydro-3H-pyrazolo[3,4-c]pyridin-3-one

理论计算性质

JChem

• Acid pKa: 11.900771
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.92413545
• LogD (pH = 7.4): -0.6910333
• Log P: -0.68695503
• 摩尔折射率: 106.6921 cm^3
• 极化性: 37.096634 Å^3
• 极化表面积: 101.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.83
• LOG S: -2.63
• 极化表面积: 107.01 Å^2
• 可自由旋转的化学键: 5