N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]-3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanamide

• ChemBase ID: 443578
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: N1=C(CCC(=O)NC(c2ccc(cc2)OC)c2ccncc2)CCC(=O)N1
• Canonical SMILES: COc1ccc(cc1)C(c1ccncc1)NC(=O)CCC1=NNC(=O)CC1
• InChI: InChI=1S/C20H22N4O3/c1-27-17-6-2-14(3-7-17)20(15-10-12-21-13-11-15)22-18(25)8-4-16-5-9-19(26)24-23-16/h2-3,6-7,10-13,20H,4-5,8-9H2,1H3,(H,22,25)(H,24,26)
• InChIKey: WANJFBWYBIEHFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]-3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanamide
• IUPAC Traditional name: N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]-3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanamide
• Synonyms: N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]-3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.847362
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.84635085
• LogD (pH = 7.4): 0.9510895
• Log P: 0.9526662
• Molar Refractivity: 100.1813 cm^3
• Polarizability: 38.691692 Å^3
• Polar Surface Area: 92.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.71
• LOG S: -1.27
• Polar Surface Area: 92.68 Å^2
• Rotatable Bonds: 7