2-{[3-(4-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-5-methoxy-4H-pyran-4-one

• ChemBase ID: 517818
• Molecular Formular: C19H18ClN3O3
• Molecular Mass: 371.81752
• Monoisotopic Mass: 371.10366913
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cc(=O)c(co1)OC)c1ccc(cc1)Cl
• Canonical SMILES: COc1coc(cc1=O)CN1CCc2c(C1)c(n[nH]2)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H18ClN3O3/c1-25-18-11-26-14(8-17(18)24)9-23-7-6-16-15(10-23)19(22-21-16)12-2-4-13(20)5-3-12/h2-5,8,11H,6-7,9-10H2,1H3,(H,21,22)
• InChIKey: UIKDWFWWCWVGHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(4-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-5-methoxy-4H-pyran-4-one
• IUPAC Traditional name: 2-{[3-(4-chlorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-5-methoxypyran-4-one
• Synonyms: 2-{[3-(4-chlorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-5-methoxy-4H-pyran-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.390888
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.964743
• LogD (pH = 7.4): 2.6932342
• Log P: 2.7180576
• Molar Refractivity: 102.9102 cm^3
• Polarizability: 39.324764 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.76
• LOG S: -3.26
• Polar Surface Area: 71.36 Å^2
• Rotatable Bonds: 4