5-[methyl(2-phenylethyl)amino]-2-(pyridin-2-ylmethyl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 822495
• Molecular Formular: C19H20N4O
• Molecular Mass: 320.3883
• Monoisotopic Mass: 320.16371128
• SMILES: n1(c(=O)cc(cn1)N(CCc1ccccc1)C)Cc1ncccc1
• Canonical SMILES: CN(c1cnn(c(=O)c1)Cc1ccccn1)CCc1ccccc1
• InChI: InChI=1S/C19H20N4O/c1-22(12-10-16-7-3-2-4-8-16)18-13-19(24)23(21-14-18)15-17-9-5-6-11-20-17/h2-9,11,13-14H,10,12,15H2,1H3
• InChIKey: FXTJMFJSQCHRLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[methyl(2-phenylethyl)amino]-2-(pyridin-2-ylmethyl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5-[methyl(2-phenylethyl)amino]-2-(pyridin-2-ylmethyl)pyridazin-3-one
• Synonyms: 5-[methyl(2-phenylethyl)amino]-2-(2-pyridinylmethyl)-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1881459
• LogD (pH = 7.4): 2.2035334
• Log P: 2.2037332
• Molar Refractivity: 95.8529 cm^3
• Polarizability: 35.779686 Å^3
• Polar Surface Area: 48.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.34
• LOG S: -2.24
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 6