N-[1-(4-{[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]carbamoyl}phenyl)-1H-pyrazol-4-yl]furan-3-carboxamide

• ChemBase ID: 442986
• Molecular Formular: C27H22N6O4
• Molecular Mass: 494.50138
• Monoisotopic Mass: 494.17025321
• SMILES: n1n(c(=O)ccc1c1ccccc1)CCNC(=O)c1ccc(n2ncc(c2)NC(=O)c2cocc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1ncc(c1)NC(=O)c1cocc1)NCCn1nc(ccc1=O)c1ccccc1
• InChI: InChI=1S/C27H22N6O4/c34-25-11-10-24(19-4-2-1-3-5-19)31-32(25)14-13-28-26(35)20-6-8-23(9-7-20)33-17-22(16-29-33)30-27(36)21-12-15-37-18-21/h1-12,15-18H,13-14H2,(H,28,35)(H,30,36)
• InChIKey: UVWUURUDPBBZNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(4-{[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]carbamoyl}phenyl)-1H-pyrazol-4-yl]furan-3-carboxamide
• IUPAC Traditional name: N-[1-(4-{[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]carbamoyl}phenyl)pyrazol-4-yl]furan-3-carboxamide
• Synonyms: N-{1-[4-({[2-(6-oxo-3-phenyl-1(6H)-pyridazinyl)ethyl]amino}carbonyl)phenyl]-1H-pyrazol-4-yl}-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.444316
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.7775357
• LogD (pH = 7.4): 2.777541
• Log P: 2.7775447
• Molar Refractivity: 140.0728 cm^3
• Polarizability: 51.331276 Å^3
• Polar Surface Area: 121.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.04
• LOG S: -7.39
• Polar Surface Area: 124.05 Å^2
• Rotatable Bonds: 8