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

• ChemBase ID: 451724
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: N1=C(C(=O)N2CC(c3c(cn[nH]3)Cc3ccccc3)CCC2)CCC(=O)N1C
• Canonical SMILES: O=C1CCC(=NN1C)C(=O)N1CCCC(C1)c1[nH]ncc1Cc1ccccc1
• InChI: InChI=1S/C21H25N5O2/c1-25-19(27)10-9-18(24-25)21(28)26-11-5-8-16(14-26)20-17(13-22-23-20)12-15-6-3-2-4-7-15/h2-4,6-7,13,16H,5,8-12,14H2,1H3,(H,22,23)
• InChIKey: VJEVHNHEXOVEFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.806199
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9520311
• LogD (pH = 7.4): 1.95215
• Log P: 1.9521515
• Molar Refractivity: 107.7405 cm^3
• Polarizability: 40.445526 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: -0.13
• LOG S: -3.17
• Polar Surface Area: 81.66 Å^2
• Rotatable Bonds: 4