2-[2-({5-methylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]-6-phenyl-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase ID: 665250
• Molecular Formular: C19H20N6O
• Molecular Mass: 348.4017
• Monoisotopic Mass: 348.16985929
• SMILES: n12c(nc(cc1NCCN1N=C(CCC1=O)c1ccccc1)C)ccn2
• Canonical SMILES: O=C1CCC(=NN1CCNc1cc(C)nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C19H20N6O/c1-14-13-18(25-17(22-14)9-10-21-25)20-11-12-24-19(26)8-7-16(23-24)15-5-3-2-4-6-15/h2-6,9-10,13,20H,7-8,11-12H2,1H3
• InChIKey: JUFLYKJWXJSKJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-({5-methylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]-6-phenyl-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC Traditional name: 2-[2-({5-methylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]-6-phenyl-4,5-dihydropyridazin-3-one
• Synonyms: 2-{2-[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl}-6-phenyl-4,5-dihydro-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4008034
• LogD (pH = 7.4): 1.400876
• Log P: 1.400877
• Molar Refractivity: 110.3733 cm^3
• Polarizability: 37.128258 Å^3
• Polar Surface Area: 74.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.72
• LOG S: -2.35
• Polar Surface Area: 74.89 Å^2
• Rotatable Bonds: 5