5-[benzyl(methyl)amino]-2-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-2,3-dihydropyridazin-3-one

• ChemBase ID: 331786
• Molecular Formular: C18H21N5O
• Molecular Mass: 323.39224
• Monoisotopic Mass: 323.17461032
• SMILES: c1c(=O)n(ncc1N(Cc1ccccc1)C)CCn1nc(cc1)C
• Canonical SMILES: Cc1ccn(n1)CCn1ncc(cc1=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C18H21N5O/c1-15-8-9-22(20-15)10-11-23-18(24)12-17(13-19-23)21(2)14-16-6-4-3-5-7-16/h3-9,12-13H,10-11,14H2,1-2H3
• InChIKey: IDLNXVSFAJZWRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[benzyl(methyl)amino]-2-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5-[benzyl(methyl)amino]-2-[2-(3-methylpyrazol-1-yl)ethyl]pyridazin-3-one
• Synonyms: 5-[benzyl(methyl)amino]-2-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 106.7483 cm^3
• Polarizability: 35.322243 Å^3
• Polar Surface Area: 53.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.686696
• LogD (pH = 7.4): 1.6877373
• Log P: 1.6877506

供应商提供(Chembridge)

• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 0
• Log P: 1.72
• LOG S: -3.03