3-(2-fluorophenyl)-5-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase ID: 474927
• Molecular Formular: C20H17FN6O
• Molecular Mass: 376.3869832
• Monoisotopic Mass: 376.14478741
• SMILES: c1(c2n(nc1)cc(cn2)C)C(=O)N1Cc2c(n[nH]c2CC1)c1c(F)cccc1
• Canonical SMILES: Cc1cnc2n(c1)ncc2C(=O)N1CCc2c(C1)c(n[nH]2)c1ccccc1F
• InChI: InChI=1S/C20H17FN6O/c1-12-8-22-19-14(9-23-27(19)10-12)20(28)26-7-6-17-15(11-26)18(25-24-17)13-4-2-3-5-16(13)21/h2-5,8-10H,6-7,11H2,1H3,(H,24,25)
• InChIKey: RNHTXDDZVJLDJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-fluorophenyl)-5-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC Traditional name: 3-(2-fluorophenyl)-5-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• Synonyms: 3-(2-fluorophenyl)-5-[(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.335378
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3999727
• LogD (pH = 7.4): 2.4000084
• Log P: 2.4000094
• Molar Refractivity: 114.2647 cm^3
• Polarizability: 38.80632 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.63
• LOG S: -2.48
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 2