1-[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-phenylethane-1,2-dione

• ChemBase ID: 421677
• Molecular Formular: C21H17N3O4
• Molecular Mass: 375.37738
• Monoisotopic Mass: 375.12190604
• SMILES: c12c(n[nH]c2CCN(C(=O)C(=O)c2ccccc2)C1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(C(=O)c1ccccc1)N1CCc2c(C1)c(n[nH]2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H17N3O4/c25-20(13-4-2-1-3-5-13)21(26)24-9-8-16-15(11-24)19(23-22-16)14-6-7-17-18(10-14)28-12-27-17/h1-7,10H,8-9,11-12H2,(H,22,23)
• InChIKey: CGKOZHXBUOGGHI-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-phenylethane-1,2-dione
• IUPAC Traditional name: 1-[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-phenylethane-1,2-dione
• Synonyms: 2-[3-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxo-1-phenylethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.068767
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.546959
• LogD (pH = 7.4): 2.5470502
• Log P: 2.5470514
• Molar Refractivity: 101.9999 cm^3
• Polarizability: 39.869682 Å^3
• Polar Surface Area: 84.52 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: 2.15
• LOG S: -4.18
• Polar Surface Area: 84.52 Å^2
• Rotatable Bonds: 3