N-ethyl-1-[(3-methoxyphenyl)methyl]-5-[2-(methylsulfanyl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 320511
• Molecular Formular: C20H26N4O3S
• Molecular Mass: 402.51044
• Monoisotopic Mass: 402.17256171
• SMILES: c12c(nn(c1CCN(C2)C(=O)CSC)Cc1cc(OC)ccc1)C(=O)NCC
• Canonical SMILES: CSCC(=O)N1CCc2c(C1)c(nn2Cc1cccc(c1)OC)C(=O)NCC
• InChI: InChI=1S/C20H26N4O3S/c1-4-21-20(26)19-16-12-23(18(25)13-28-3)9-8-17(16)24(22-19)11-14-6-5-7-15(10-14)27-2/h5-7,10H,4,8-9,11-13H2,1-3H3,(H,21,26)
• InChIKey: ARAGUWWFNVZGPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-1-[(3-methoxyphenyl)methyl]-5-[2-(methylsulfanyl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: N-ethyl-1-[(3-methoxyphenyl)methyl]-5-[2-(methylsulfanyl)acetyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: N-ethyl-1-(3-methoxybenzyl)-5-[(methylthio)acetyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9935255
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2979356
• LogD (pH = 7.4): 1.2979362
• Log P: 1.2979363
• Molar Refractivity: 122.9805 cm^3
• Polarizability: 42.143497 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.05
• LOG S: -4.68
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 4