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

• ChemBase ID: 438251
• Molecular Formular: C20H24FN3O3
• Molecular Mass: 373.4212632
• Monoisotopic Mass: 373.18016986
• SMILES: C1(C(C1)(C)C)(C(=O)N1Cc2c(c(=O)n([nH]2)CCO)CC1)c1ccc(cc1)F
• Canonical SMILES: OCCn1[nH]c2c(c1=O)CCN(C2)C(=O)C1(CC1(C)C)c1ccc(cc1)F
• InChI: InChI=1S/C20H24FN3O3/c1-19(2)12-20(19,13-3-5-14(21)6-4-13)18(27)23-8-7-15-16(11-23)22-24(9-10-25)17(15)26/h3-6,22,25H,7-12H2,1-2H3
• InChIKey: GGJWNVICTJZGQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[1-(4-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]-2-(2-hydroxyethyl)-1H,2H,3H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-3-one
• IUPAC Traditional name: 6-[1-(4-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]-2-(2-hydroxyethyl)-1H,4H,5H,7H-pyrazolo[3,4-c]pyridin-3-one
• Synonyms: 6-{[1-(4-fluorophenyl)-2,2-dimethylcyclopropyl]carbonyl}-2-(2-hydroxyethyl)-1,2,4,5,6,7-hexahydro-3H-pyrazolo[3,4-c]pyridin-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.523904
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9389483
• LogD (pH = 7.4): 0.93894845
• Log P: 0.93894845
• Molar Refractivity: 110.0522 cm^3
• Polarizability: 37.57172 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.12
• LOG S: -3.73
• Polar Surface Area: 78.33 Å^2
• Rotatable Bonds: 4