ethyl 1-(3-phenylpropyl)-5-[2-(pyrimidin-2-ylsulfanyl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase ID: 366585
• Molecular Formular: C24H27N5O3S
• Molecular Mass: 465.56788
• Monoisotopic Mass: 465.18346075
• SMILES: c12c(nn(c1CCN(C2)C(=O)CSc1ncccn1)CCCc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)CSc1ncccn1)CCCc1ccccc1
• InChI: InChI=1S/C24H27N5O3S/c1-2-32-23(31)22-19-16-28(21(30)17-33-24-25-12-7-13-26-24)15-11-20(19)29(27-22)14-6-10-18-8-4-3-5-9-18/h3-5,7-9,12-13H,2,6,10-11,14-17H2,1H3
• InChIKey: PBBLLZAIRWUUTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(3-phenylpropyl)-5-[2-(pyrimidin-2-ylsulfanyl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 1-(3-phenylpropyl)-5-[2-(pyrimidin-2-ylsulfanyl)acetyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• Synonyms: ethyl 1-(3-phenylpropyl)-5-[(2-pyrimidinylthio)acetyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.680498
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0510926
• LogD (pH = 7.4): 3.0511563
• Log P: 3.0511572
• Molar Refractivity: 140.459 cm^3
• Polarizability: 48.95812 Å^3
• Polar Surface Area: 90.21 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.7
• LOG S: -6.17
• Polar Surface Area: 90.21 Å^2
• Rotatable Bonds: 8