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

• ChemBase ID: 460236
• Molecular Formular: C17H24N6O
• Molecular Mass: 328.41206
• Monoisotopic Mass: 328.20115942
• SMILES: c1(c(n(nc1)CC=C)C)CN1CCN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: C=CCn1ncc(c1C)CN1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C17H24N6O/c1-4-5-23-14(2)15(11-19-23)13-21-6-8-22(9-7-21)16-10-17(24)20(3)18-12-16/h4,10-12H,1,5-9,13H2,2-3H3
• InChIKey: ITBXCNRNSVEGED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.4648057
• LogD (pH = 7.4): 0.17506464
• Log P: 0.5325903
• Molar Refractivity: 108.4303 cm^3
• Polarizability: 35.497395 Å^3
• Polar Surface Area: 56.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.09
• LOG S: -2.98
• Polar Surface Area: 59.19 Å^2
• Rotatable Bonds: 5