5-methoxy-N-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}furan-2-carboxamide

• ChemBase ID: 701646
• Molecular Formular: C17H17N3O4
• Molecular Mass: 327.33458
• Monoisotopic Mass: 327.12190604
• SMILES: n1(ncc(c1)CNC(=O)c1oc(cc1)OC)c1c(OC)cccc1
• Canonical SMILES: COc1ccc(o1)C(=O)NCc1cnn(c1)c1ccccc1OC
• InChI: InChI=1S/C17H17N3O4/c1-22-14-6-4-3-5-13(14)20-11-12(10-19-20)9-18-17(21)15-7-8-16(23-2)24-15/h3-8,10-11H,9H2,1-2H3,(H,18,21)
• InChIKey: ZFOMSPAEIAKUOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-N-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}furan-2-carboxamide
• IUPAC Traditional name: 5-methoxy-N-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}furan-2-carboxamide
• Synonyms: 5-methoxy-N-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.87726
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6920191
• LogD (pH = 7.4): 1.6920484
• Log P: 1.6920489
• Molar Refractivity: 87.578 cm^3
• Polarizability: 33.609695 Å^3
• Polar Surface Area: 78.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.24
• LOG S: -3.5
• Polar Surface Area: 78.52 Å^2
• Rotatable Bonds: 6