5-(dimethylamino)-2-{[4-(propan-2-yl)phenyl]methyl}-2,3-dihydropyridazin-3-one

• ChemBase ID: 502102
• Molecular Formular: C16H21N3O
• Molecular Mass: 271.35744
• Monoisotopic Mass: 271.16846231
• SMILES: c1c(=O)n(ncc1N(C)C)Cc1ccc(cc1)C(C)C
• Canonical SMILES: CC(c1ccc(cc1)Cn1ncc(cc1=O)N(C)C)C
• InChI: InChI=1S/C16H21N3O/c1-12(2)14-7-5-13(6-8-14)11-19-16(20)9-15(10-17-19)18(3)4/h5-10,12H,11H2,1-4H3
• InChIKey: OVILONFOXYSAHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(dimethylamino)-2-{[4-(propan-2-yl)phenyl]methyl}-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5-(dimethylamino)-2-[(4-isopropylphenyl)methyl]pyridazin-3-one
• Synonyms: 5-(dimethylamino)-2-(4-isopropylbenzyl)pyridazin-3(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5718074
• LogD (pH = 7.4): 2.5718086
• Log P: 2.5718086
• Molar Refractivity: 83.3552 cm^3
• Polarizability: 30.764187 Å^3
• Polar Surface Area: 35.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.71
• LOG S: -3.49
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4