5-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)-N-phenyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase ID: 741234
• Molecular Formular: C19H20N6O3
• Molecular Mass: 380.4005
• Monoisotopic Mass: 380.15968853
• SMILES: c1(nn2c(c1)CN(C(=O)C1=NNC(=O)CC1)CCC2)C(=O)Nc1ccccc1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N1CCCn2c(C1)cc(n2)C(=O)Nc1ccccc1
• InChI: InChI=1S/C19H20N6O3/c26-17-8-7-15(21-22-17)19(28)24-9-4-10-25-14(12-24)11-16(23-25)18(27)20-13-5-2-1-3-6-13/h1-3,5-6,11H,4,7-10,12H2,(H,20,27)(H,22,26)
• InChIKey: NHLFFOLCXLFKHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)-N-phenyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC Traditional name: 5-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-N-phenyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• Synonyms: 5-[(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)carbonyl]-N-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.591882
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6162075
• LogD (pH = 7.4): 0.61618334
• Log P: 0.6162083
• Molar Refractivity: 114.2293 cm^3
• Polarizability: 38.080566 Å^3
• Polar Surface Area: 108.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.05
• LOG S: -2.87
• Polar Surface Area: 108.69 Å^2
• Rotatable Bonds: 3