ethyl 1-benzyl-5-[3-(thiophen-2-yl)propanoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase ID: 427530
• Molecular Formular: C23H25N3O3S
• Molecular Mass: 423.5279
• Monoisotopic Mass: 423.16166268
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCc1sccc1)Cc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)CCc1cccs1)Cc1ccccc1
• InChI: InChI=1S/C23H25N3O3S/c1-2-29-23(28)22-19-16-25(21(27)11-10-18-9-6-14-30-18)13-12-20(19)26(24-22)15-17-7-4-3-5-8-17/h3-9,14H,2,10-13,15-16H2,1H3
• InChIKey: VBGYDBHHBNTMNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.762983
• LogD (pH = 7.4): 3.7629833
• Log P: 3.7629833
• Molar Refractivity: 128.4541 cm^3
• Polarizability: 44.54898 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.16
• LOG S: -6.03
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 6