6-[4-(3-benzyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase ID: 372196
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: N1=C(C(=O)N2CCC(c3[nH]nc(c3)Cc3ccccc3)CC2)CCC(=O)N1
• Canonical SMILES: O=C(C1=NNC(=O)CC1)N1CCC(CC1)c1[nH]nc(c1)Cc1ccccc1
• InChI: InChI=1S/C20H23N5O2/c26-19-7-6-17(22-24-19)20(27)25-10-8-15(9-11-25)18-13-16(21-23-18)12-14-4-2-1-3-5-14/h1-5,13,15H,6-12H2,(H,21,23)(H,24,26)
• InChIKey: RYBGXPNYFFQCEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(3-benzyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC Traditional name: 6-[4-(5-benzyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-4,5-dihydro-2H-pyridazin-3-one
• Synonyms: 6-{[4-(3-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-4,5-dihydropyridazin-3(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.641799
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5603547
• LogD (pH = 7.4): 1.5608065
• Log P: 1.5608346
• Molar Refractivity: 102.5188 cm^3
• Polarizability: 38.604836 Å^3
• Polar Surface Area: 90.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.09
• LOG S: -3.25
• Polar Surface Area: 90.45 Å^2
• Rotatable Bonds: 4