ethyl 5-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-1-(3,3,3-trifluoropropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase ID: 555436
• Molecular Formular: C17H19F3N4O3S2
• Molecular Mass: 448.4829696
• Monoisotopic Mass: 448.08506715
• SMILES: c12c(nn(c1CCN(C(=O)c1nc(sc1)SC)C2)CCC(F)(F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1csc(n1)SC)CCC(F)(F)F
• InChI: InChI=1S/C17H19F3N4O3S2/c1-3-27-15(26)13-10-8-23(14(25)11-9-29-16(21-11)28-2)6-4-12(10)24(22-13)7-5-17(18,19)20/h9H,3-8H2,1-2H3
• InChIKey: AVOCSUMIVHEYDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-1-(3,3,3-trifluoropropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 5-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-1-(3,3,3-trifluoropropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• Synonyms: ethyl 5-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}-1-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7134557
• LogD (pH = 7.4): 2.713456
• Log P: 2.713456
• Molar Refractivity: 115.1157 cm^3
• Polarizability: 38.3676 Å^3
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.43
• LOG S: -6.33
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 4