2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 863650
• Molecular Formular: C12H15N5O2
• Molecular Mass: 261.2798
• Monoisotopic Mass: 261.12257475
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)Cc1nonc1C
• Canonical SMILES: Cc1nonc1Cn1ncc(cc1=O)N1CCCC1
• InChI: InChI=1S/C12H15N5O2/c1-9-11(15-19-14-9)8-17-12(18)6-10(7-13-17)16-4-2-3-5-16/h6-7H,2-5,8H2,1H3
• InChIKey: KQCYRTLQEFZFCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.4657159
• LogD (pH = 7.4): -0.46571568
• Log P: -0.46571568
• Molar Refractivity: 71.1453 cm^3
• Polarizability: 25.245472 Å^3
• Polar Surface Area: 74.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.44
• LOG S: -2.04
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 3