3,5-dimethoxy-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide

• ChemBase ID: 679939
• Molecular Formular: C14H17N3O3
• Molecular Mass: 275.30308
• Monoisotopic Mass: 275.12699142
• SMILES: c1(C(=O)NCCc2c[nH]nc2)cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)NCCc1c[nH]nc1
• InChI: InChI=1S/C14H17N3O3/c1-19-12-5-11(6-13(7-12)20-2)14(18)15-4-3-10-8-16-17-9-10/h5-9H,3-4H2,1-2H3,(H,15,18)(H,16,17)
• InChIKey: YWZFUSRIHUFTHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethoxy-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide
• IUPAC Traditional name: 3,5-dimethoxy-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide
• Synonyms: 3,5-dimethoxy-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.954917
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0493969
• LogD (pH = 7.4): 1.0495361
• Log P: 1.049538
• Molar Refractivity: 76.0145 cm^3
• Polarizability: 28.306885 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.13
• LOG S: -2.63
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 6