1-[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(1H-pyrazol-1-yl)ethan-1-one

• ChemBase ID: 484499
• Molecular Formular: C18H17N5O3
• Molecular Mass: 351.35928
• Monoisotopic Mass: 351.13313943
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)Cn1nccc1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1ccc2c(c1)OCO2)Cn1cccn1
• InChI: InChI=1S/C18H17N5O3/c24-17(10-23-6-1-5-19-23)22-7-4-14-13(9-22)18(21-20-14)12-2-3-15-16(8-12)26-11-25-15/h1-3,5-6,8H,4,7,9-11H2,(H,20,21)
• InChIKey: VMNIBQYMNBDSFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(1H-pyrazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(pyrazol-1-yl)ethanone
• Synonyms: 3-(1,3-benzodioxol-5-yl)-5-(1H-pyrazol-1-ylacetyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.068892
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9354483
• LogD (pH = 7.4): 0.93565047
• Log P: 0.93565315
• Molar Refractivity: 104.7902 cm^3
• Polarizability: 36.64072 Å^3
• Polar Surface Area: 85.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.91
• LOG S: -2.54
• Polar Surface Area: 85.27 Å^2
• Rotatable Bonds: 3