5-(dimethylamino)-2-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}-2,3-dihydropyridazin-3-one

• ChemBase ID: 843023
• Molecular Formular: C13H19N5O
• Molecular Mass: 261.32286
• Monoisotopic Mass: 261.15896025
• SMILES: n1(c(=O)cc(cn1)N(C)C)Cc1n(ccn1)C(C)C
• Canonical SMILES: CN(c1cnn(c(=O)c1)Cc1nccn1C(C)C)C
• InChI: InChI=1S/C13H19N5O/c1-10(2)17-6-5-14-12(17)9-18-13(19)7-11(8-15-18)16(3)4/h5-8,10H,9H2,1-4H3
• InChIKey: LRJUXDFKWFFIFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(dimethylamino)-2-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5-(dimethylamino)-2-[(1-isopropylimidazol-2-yl)methyl]pyridazin-3-one
• Synonyms: 5-(dimethylamino)-2-[(1-isopropyl-1H-imidazol-2-yl)methyl]pyridazin-3(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.66089886
• LogD (pH = 7.4): 0.15703243
• Log P: 0.278555
• Molar Refractivity: 75.5103 cm^3
• Polarizability: 27.590307 Å^3
• Polar Surface Area: 53.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.26
• LOG S: -2.64
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 4