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

• ChemBase ID: 606349
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: c1c(=O)n(ncc1N1CCN(CCC1)C)Cc1ccc(n2nccc2)cc1
• Canonical SMILES: CN1CCCN(CC1)c1cnn(c(=O)c1)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C20H24N6O/c1-23-9-3-10-24(13-12-23)19-14-20(27)26(22-15-19)16-17-4-6-18(7-5-17)25-11-2-8-21-25/h2,4-8,11,14-15H,3,9-10,12-13,16H2,1H3
• InChIKey: SJDFCMYXQNCNDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methyl-1,4-diazepan-1-yl)-2-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5-(4-methyl-1,4-diazepan-1-yl)-2-{[4-(pyrazol-1-yl)phenyl]methyl}pyridazin-3-one
• Synonyms: 5-(4-methyl-1,4-diazepan-1-yl)-2-[4-(1H-pyrazol-1-yl)benzyl]pyridazin-3(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.8101455
• LogD (pH = 7.4): -0.16055952
• Log P: 1.3196974
• Molar Refractivity: 108.4416 cm^3
• Polarizability: 40.557625 Å^3
• Polar Surface Area: 56.97 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: 1.48
• LOG S: -3.12
• Polar Surface Area: 59.19 Å^2
• Rotatable Bonds: 4