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

• ChemBase ID: 699850
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: c1c(=O)n(ncc1N1CCN(CC2(c3ccccc3)COCC2)CC1)C
• Canonical SMILES: Cn1ncc(cc1=O)N1CCN(CC1)CC1(COCC1)c1ccccc1
• InChI: InChI=1S/C20H26N4O2/c1-22-19(25)13-18(14-21-22)24-10-8-23(9-11-24)15-20(7-12-26-16-20)17-5-3-2-4-6-17/h2-6,13-14H,7-12,15-16H2,1H3
• InChIKey: ZCCWXELRNZGNOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-{4-[(3-phenyloxolan-3-yl)methyl]piperazin-1-yl}-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 2-methyl-5-{4-[(3-phenyloxolan-3-yl)methyl]piperazin-1-yl}pyridazin-3-one
• Synonyms: 2-methyl-5-{4-[(3-phenyltetrahydrofuran-3-yl)methyl]piperazin-1-yl}pyridazin-3(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.830418
• LogD (pH = 7.4): -0.09088164
• Log P: 1.0943764
• Molar Refractivity: 103.6335 cm^3
• Polarizability: 38.892548 Å^3
• Polar Surface Area: 48.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.38
• LOG S: -2.96
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 4