ethyl 1-benzyl-5-[2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase ID: 315934
• Molecular Formular: C25H24N4O5
• Molecular Mass: 460.48186
• Monoisotopic Mass: 460.17466989
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cn1c(=O)oc2c1cccc2)Cc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)Cn1c(=O)oc2c1cccc2)Cc1ccccc1
• InChI: InChI=1S/C25H24N4O5/c1-2-33-24(31)23-18-15-27(13-12-19(18)29(26-23)14-17-8-4-3-5-9-17)22(30)16-28-20-10-6-7-11-21(20)34-25(28)32/h3-11H,2,12-16H2,1H3
• InChIKey: UUMFGFQDBSQGBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-benzyl-5-[2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 1-benzyl-5-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• Synonyms: ethyl 1-benzyl-5-[(2-oxo-1,3-benzoxazol-3(2H)-yl)acetyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.142001
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.468215
• LogD (pH = 7.4): 2.4682152
• Log P: 2.4682152
• Molar Refractivity: 134.9083 cm^3
• Polarizability: 47.063988 Å^3
• Polar Surface Area: 93.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.87
• LOG S: -4.75
• Polar Surface Area: 99.57 Å^2
• Rotatable Bonds: 5