2-methyl-5-(4-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperazin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 735197
• Molecular Formular: C17H26N6O
• Molecular Mass: 330.42794
• Monoisotopic Mass: 330.21680948
• SMILES: c1c(=O)n(ncc1N1CCN(Cc2n[nH]c(c2)CC(C)C)CC1)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)CN1CCN(CC1)c1cnn(c(=O)c1)C)C
• InChI: InChI=1S/C17H26N6O/c1-13(2)8-14-9-15(20-19-14)12-22-4-6-23(7-5-22)16-10-17(24)21(3)18-11-16/h9-11,13H,4-8,12H2,1-3H3,(H,19,20)
• InChIKey: MJFYWJVRGCEARW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-(4-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperazin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 2-methyl-5-(4-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperazin-1-yl)pyridazin-3-one
• Synonyms: 5-{4-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-1-piperazinyl}-2-methyl-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.354634
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.027041314
• LogD (pH = 7.4): 0.96173465
• Log P: 1.0132464
• Molar Refractivity: 97.203 cm^3
• Polarizability: 35.742123 Å^3
• Polar Surface Area: 67.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.81
• LOG S: -2.3
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 5