N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase ID: 542658
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: N1=C(C(=O)NC2CN(Cc3ccc(CC(C)C)cc3)CCC2)CCC(=O)N1
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCCC(C1)NC(=O)C1=NNC(=O)CC1)C
• InChI: InChI=1S/C21H30N4O2/c1-15(2)12-16-5-7-17(8-6-16)13-25-11-3-4-18(14-25)22-21(27)19-9-10-20(26)24-23-19/h5-8,15,18H,3-4,9-14H2,1-2H3,(H,22,27)(H,24,26)
• InChIKey: IOZXXDWXVRSHGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC Traditional name: N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
• Synonyms: N-[1-(4-isobutylbenzyl)-3-piperidinyl]-6-oxo-1,4,5,6-tetrahydro-3-pyridazinecarboxamide

CALCULATED PROPERTIES

JChem

• H Donor: 2
• LogD (pH = 5.5): 0.3645919
• LogD (pH = 7.4): 2.1309452
• Log P: 2.852288
• Molar Refractivity: 106.5159 cm^3
• Polarizability: 41.0836 Å^3
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 11.64183
• H Acceptors: 4

供应商提供(Chembridge)

• H Donor: 2
• Log P: 3.99
• LOG S: -4.35
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4