N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}pyridazine-3-carboxamide

• ChemBase ID: 658954
• Molecular Formular: C19H18N4O2
• Molecular Mass: 334.37182
• Monoisotopic Mass: 334.14297584
• SMILES: c1(Oc2c(cccc2C)C)c(CNC(=O)c2nnccc2)cccn1
• Canonical SMILES: O=C(c1cccnn1)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C19H18N4O2/c1-13-6-3-7-14(2)17(13)25-19-15(8-4-10-20-19)12-21-18(24)16-9-5-11-22-23-16/h3-11H,12H2,1-2H3,(H,21,24)
• InChIKey: IWPZZZSKRRCZLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}pyridazine-3-carboxamide
• IUPAC Traditional name: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}pyridazine-3-carboxamide
• Synonyms: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}pyridazine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.4317
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.864292
• LogD (pH = 7.4): 2.864357
• Log P: 2.8643582
• Molar Refractivity: 96.4599 cm^3
• Polarizability: 35.78077 Å^3
• Polar Surface Area: 77.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.99
• LOG S: -3.34
• Polar Surface Area: 77.0 Å^2
• Rotatable Bonds: 5