N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(1-methyl-6-oxo-1,6-dihydropyridazine-3-carbonyl)piperidine-2-carboxamide

• ChemBase ID: 751653
• Molecular Formular: C23H26N6O3
• Molecular Mass: 434.49094
• Monoisotopic Mass: 434.20663872
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1C(C(=O)Nc2ccc(n3nc(cc3C)C)cc2)CCCC1
• Canonical SMILES: O=C(C1CCCCN1C(=O)c1ccc(=O)n(n1)C)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C23H26N6O3/c1-15-14-16(2)29(25-15)18-9-7-17(8-10-18)24-22(31)20-6-4-5-13-28(20)23(32)19-11-12-21(30)27(3)26-19/h7-12,14,20H,4-6,13H2,1-3H3,(H,24,31)
• InChIKey: LGYZOOGBKDWTBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(1-methyl-6-oxo-1,6-dihydropyridazine-3-carbonyl)piperidine-2-carboxamide
• IUPAC Traditional name: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(1-methyl-6-oxopyridazine-3-carbonyl)piperidine-2-carboxamide
• Synonyms: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[(1-methyl-6-oxo-1,6-dihydro-3-pyridazinyl)carbonyl]-2-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.266501
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9168253
• LogD (pH = 7.4): 1.9181231
• Log P: 1.9181397
• Molar Refractivity: 123.0967 cm^3
• Polarizability: 45.686333 Å^3
• Polar Surface Area: 99.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.33
• LOG S: -6.23
• Polar Surface Area: 102.12 Å^2
• Rotatable Bonds: 4