2,6-dimethoxy-N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}pyridine-3-carboxamide

• ChemBase ID: 556012
• Molecular Formular: C19H20N4O3
• Molecular Mass: 352.3871
• Monoisotopic Mass: 352.15354052
• SMILES: c1(C(=O)N(Cc2cc(n3nccc3)ccc2)C)c(nc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(n1)OC)C(=O)N(Cc1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C19H20N4O3/c1-22(19(24)16-8-9-17(25-2)21-18(16)26-3)13-14-6-4-7-15(12-14)23-11-5-10-20-23/h4-12H,13H2,1-3H3
• InChIKey: BUHLADHKCDNSIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethoxy-N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}pyridine-3-carboxamide
• IUPAC Traditional name: 2,6-dimethoxy-N-methyl-N-{[3-(pyrazol-1-yl)phenyl]methyl}pyridine-3-carboxamide
• Synonyms: 2,6-dimethoxy-N-methyl-N-[3-(1H-pyrazol-1-yl)benzyl]nicotinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7373698
• LogD (pH = 7.4): 2.7374291
• Log P: 2.7374299
• Molar Refractivity: 99.3006 cm^3
• Polarizability: 37.661568 Å^3
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.99
• LOG S: -4.32
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 6