5-(4-methyl-1,4-diazepan-1-yl)-2-{[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl}-2,3-dihydropyridazin-3-one

• ChemBase ID: 370028
• Molecular Formular: C20H24N6O2
• Molecular Mass: 380.44356
• Monoisotopic Mass: 380.19607404
• SMILES: n1c(noc1c1ccc(cc1)C)Cn1c(=O)cc(cn1)N1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)c1cnn(c(=O)c1)Cc1noc(n1)c1ccc(cc1)C
• InChI: InChI=1S/C20H24N6O2/c1-15-4-6-16(7-5-15)20-22-18(23-28-20)14-26-19(27)12-17(13-21-26)25-9-3-8-24(2)10-11-25/h4-7,12-13H,3,8-11,14H2,1-2H3
• InChIKey: QWJSHQPUZGDPIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.93083495
• LogD (pH = 7.4): 0.77168864
• Log P: 2.2530491
• Molar Refractivity: 120.3495 cm^3
• Polarizability: 40.64078 Å^3
• Polar Surface Area: 78.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.15
• LOG S: -3.81
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 4