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

• ChemBase ID: 394455
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1CCC(c2[nH]nc(c2)Cc2ccccc2)CC1
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)N1CCC(CC1)c1[nH]nc(c1)Cc1ccccc1
• InChI: InChI=1S/C21H23N5O2/c1-25-20(27)8-7-18(24-25)21(28)26-11-9-16(10-12-26)19-14-17(22-23-19)13-15-5-3-2-4-6-15/h2-8,14,16H,9-13H2,1H3,(H,22,23)
• InChIKey: NMVSUBOFUQQQKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.582343
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.909433
• LogD (pH = 7.4): 1.9099066
• Log P: 1.9099127
• Molar Refractivity: 108.4855 cm^3
• Polarizability: 40.199028 Å^3
• Polar Surface Area: 81.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.79
• LOG S: -2.63
• Polar Surface Area: 83.88 Å^2
• Rotatable Bonds: 4