5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase ID: 650801
• Molecular Formular: C21H19N3O3
• Molecular Mass: 361.39386
• Monoisotopic Mass: 361.14264148
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)c1cc2c(OCCO2)cc1)c1ccccc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCCO2)N1CCc2c(C1)c(n[nH]2)c1ccccc1
• InChI: InChI=1S/C21H19N3O3/c25-21(15-6-7-18-19(12-15)27-11-10-26-18)24-9-8-17-16(13-24)20(23-22-17)14-4-2-1-3-5-14/h1-7,12H,8-11,13H2,(H,22,23)
• InChIKey: KBQFEYZUZDAKDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC Traditional name: 5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-phenyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• Synonyms: 5-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-3-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.066698
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5771987
• LogD (pH = 7.4): 2.5772905
• Log P: 2.5772917
• Molar Refractivity: 102.2489 cm^3
• Polarizability: 39.605198 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.21
• LOG S: -4.74
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 2