5-[3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2-(propan-2-yl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 340564
• Molecular Formular: C20H20FN5O2
• Molecular Mass: 381.4035032
• Monoisotopic Mass: 381.16010313
• SMILES: c12c(n[nH]c2CCN(C(=O)c2c(=O)[nH]c(nc2)C(C)C)C1)c1c(F)cccc1
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C(C)C)N1CCc2c(C1)c(n[nH]2)c1ccccc1F
• InChI: InChI=1S/C20H20FN5O2/c1-11(2)18-22-9-13(19(27)23-18)20(28)26-8-7-16-14(10-26)17(25-24-16)12-5-3-4-6-15(12)21/h3-6,9,11H,7-8,10H2,1-2H3,(H,24,25)(H,22,23,27)
• InChIKey: CFCRQLWHVUGFIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2-(propan-2-yl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-[3-(2-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2-isopropyl-3H-pyrimidin-4-one
• Synonyms: 5-{[3-(2-fluorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]carbonyl}-2-isopropylpyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.702187
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8974382
• LogD (pH = 7.4): 1.8790417
• Log P: 1.8977137
• Molar Refractivity: 102.8191 cm^3
• Polarizability: 39.458153 Å^3
• Polar Surface Area: 90.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.67
• LOG S: -3.41
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 3