2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-methyl-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}acetamide

• ChemBase ID: 605248
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: n1(ncc(c1)CN(C(=O)Cn1c(=O)c(ccc1)OC)C)c1c(C)cccc1
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N(Cc1cnn(c1)c1ccccc1C)C
• InChI: InChI=1S/C20H22N4O3/c1-15-7-4-5-8-17(15)24-13-16(11-21-24)12-22(2)19(25)14-23-10-6-9-18(27-3)20(23)26/h4-11,13H,12,14H2,1-3H3
• InChIKey: TVWAAVTUXXHWBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-methyl-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}acetamide
• IUPAC Traditional name: 2-(3-methoxy-2-oxopyridin-1-yl)-N-methyl-N-{[1-(2-methylphenyl)pyrazol-4-yl]methyl}acetamide
• Synonyms: 2-(3-methoxy-2-oxopyridin-1(2H)-yl)-N-methyl-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.277506
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5486157
• LogD (pH = 7.4): 1.5486465
• Log P: 1.5486468
• Molar Refractivity: 105.3763 cm^3
• Polarizability: 39.47975 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.39
• LOG S: -3.06
• Polar Surface Area: 69.36 Å^2
• Rotatable Bonds: 6