7-methyl-6-{3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1H,2H-pyrazolo[1,5-a]pyrimidin-2-one

• ChemBase ID: 392976
• Molecular Formular: C20H18N6O2
• Molecular Mass: 374.39592
• Monoisotopic Mass: 374.14912385
• SMILES: c1(c(n2c(cc(=O)[nH]2)nc1)C)C(=O)N1Cc2c(n[nH]c2CC1)c1ccccc1
• Canonical SMILES: O=C(c1cnc2n(c1C)[nH]c(=O)c2)N1CCc2c(C1)c(n[nH]2)c1ccccc1
• InChI: InChI=1S/C20H18N6O2/c1-12-14(10-21-17-9-18(27)24-26(12)17)20(28)25-8-7-16-15(11-25)19(23-22-16)13-5-3-2-4-6-13/h2-6,9-10H,7-8,11H2,1H3,(H,22,23)(H,24,27)
• InChIKey: PBQXULMYXQSMBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.479129
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6319399
• LogD (pH = 7.4): 0.60214025
• Log P: 0.6328045
• Molar Refractivity: 115.8475 cm^3
• Polarizability: 39.94701 Å^3
• Polar Surface Area: 93.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.19
• LOG S: -2.95
• Polar Surface Area: 99.15 Å^2
• Rotatable Bonds: 2