2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-1-{3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one

• ChemBase ID: 704909
• Molecular Formular: C18H20N6OS
• Molecular Mass: 368.456
• Monoisotopic Mass: 368.14193029
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CSc1nc(n[nH]1)CC)c1ccccc1
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)N1CCc2c(C1)c(n[nH]2)c1ccccc1
• InChI: InChI=1S/C18H20N6OS/c1-2-15-19-18(23-21-15)26-11-16(25)24-9-8-14-13(10-24)17(22-20-14)12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H,20,22)(H,19,21,23)
• InChIKey: ATSDLKFXSKSUKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-1-{3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one
• IUPAC Traditional name: 2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-1-{3-phenyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethanone
• Synonyms: 5-{[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-3-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.246328
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7856545
• LogD (pH = 7.4): 2.7304108
• Log P: 2.7865143
• Molar Refractivity: 104.6125 cm^3
• Polarizability: 39.9586 Å^3
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.68
• LOG S: -4.17
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 5