3,4-dimethoxy-N-[3-(1H-pyrazol-1-yl)phenyl]benzamide

• ChemBase ID: 448616
• Molecular Formular: C18H17N3O3
• Molecular Mass: 323.34588
• Monoisotopic Mass: 323.12699142
• SMILES: n1(nccc1)c1cc(NC(=O)c2cc(c(cc2)OC)OC)ccc1
• Canonical SMILES: COc1ccc(cc1OC)C(=O)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C18H17N3O3/c1-23-16-8-7-13(11-17(16)24-2)18(22)20-14-5-3-6-15(12-14)21-10-4-9-19-21/h3-12H,1-2H3,(H,20,22)
• InChIKey: IDPDZXDPYJPKFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethoxy-N-[3-(1H-pyrazol-1-yl)phenyl]benzamide
• IUPAC Traditional name: 3,4-dimethoxy-N-[3-(pyrazol-1-yl)phenyl]benzamide
• Synonyms: 3,4-dimethoxy-N-[3-(1H-pyrazol-1-yl)phenyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.504955
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8355496
• LogD (pH = 7.4): 2.8356056
• Log P: 2.8356066
• Molar Refractivity: 92.8796 cm^3
• Polarizability: 35.04697 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.85
• LOG S: -3.99
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 5