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

• ChemBase ID: 402808
• Molecular Formular: C19H21FN6O2
• Molecular Mass: 384.4074432
• Monoisotopic Mass: 384.17100216
• SMILES: n1(c(=O)cc(cn1)N1CCN(CCC1)C)Cc1oc(nn1)c1cc(F)ccc1
• Canonical SMILES: CN1CCCN(CC1)c1cnn(c(=O)c1)Cc1nnc(o1)c1cccc(c1)F
• InChI: InChI=1S/C19H21FN6O2/c1-24-6-3-7-25(9-8-24)16-11-18(27)26(21-12-16)13-17-22-23-19(28-17)14-4-2-5-15(20)10-14/h2,4-5,10-12H,3,6-9,13H2,1H3
• InChIKey: CSCVIFVJPROEGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.6738281
• LogD (pH = 7.4): -1.0242989
• Log P: 0.4559572
• Molar Refractivity: 115.6505 cm^3
• Polarizability: 38.58408 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: 0.55
• LOG S: -2.47
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 4