2-methyl-5-(4-{2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]acetyl}piperazin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 582754
• Molecular Formular: C18H20N8O2
• Molecular Mass: 380.4038
• Monoisotopic Mass: 380.17092192
• SMILES: c1c(=O)n(ncc1N1CCN(C(=O)Cc2ccc(n3nnnc3)cc2)CC1)C
• Canonical SMILES: O=C(N1CCN(CC1)c1cnn(c(=O)c1)C)Cc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C18H20N8O2/c1-23-17(27)11-16(12-20-23)24-6-8-25(9-7-24)18(28)10-14-2-4-15(5-3-14)26-13-19-21-22-26/h2-5,11-13H,6-10H2,1H3
• InChIKey: JXMYDSCJRRJYFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.4518967
• LogD (pH = 7.4): -0.45189553
• Log P: -0.4518955
• Molar Refractivity: 106.5299 cm^3
• Polarizability: 38.54172 Å^3
• Polar Surface Area: 99.82 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: 0.47
• LOG S: -2.38
• Polar Surface Area: 102.04 Å^2
• Rotatable Bonds: 4