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

• ChemBase ID: 702062
• Molecular Formular: C14H18N4OS2
• Molecular Mass: 322.44892
• Monoisotopic Mass: 322.09220322
• SMILES: c12c([nH]nc2CC)CCN(C1)C(=O)CSc1nc(cs1)C
• Canonical SMILES: CCc1n[nH]c2c1CN(CC2)C(=O)CSc1scc(n1)C
• InChI: InChI=1S/C14H18N4OS2/c1-3-11-10-6-18(5-4-12(10)17-16-11)13(19)8-21-14-15-9(2)7-20-14/h7H,3-6,8H2,1-2H3,(H,16,17)
• InChIKey: JHYBKHSPUUCMLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.468905
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4740232
• LogD (pH = 7.4): 1.4746778
• Log P: 1.4746861
• Molar Refractivity: 86.7538 cm^3
• Polarizability: 32.666767 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.82
• LOG S: -3.1
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4