4-{3-[4-(trifluoromethyl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1,2,3-thiadiazole

• ChemBase ID: 735948
• Molecular Formular: C16H12F3N5OS
• Molecular Mass: 379.3595896
• Monoisotopic Mass: 379.07146569
• SMILES: c12c(n[nH]c2CCN(C(=O)c2nnsc2)C1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(c1csnn1)N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C16H12F3N5OS/c17-16(18,19)10-3-1-9(2-4-10)14-11-7-24(6-5-12(11)20-22-14)15(25)13-8-26-23-21-13/h1-4,8H,5-7H2,(H,20,22)
• InChIKey: SMFRRZMNHKPMGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[4-(trifluoromethyl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1,2,3-thiadiazole
• IUPAC Traditional name: 4-{3-[4-(trifluoromethyl)phenyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1,2,3-thiadiazole
• Synonyms: 5-(1,2,3-thiadiazol-4-ylcarbonyl)-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.062535
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9165034
• LogD (pH = 7.4): 2.9165943
• Log P: 2.9165957
• Molar Refractivity: 91.1912 cm^3
• Polarizability: 33.425606 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.19
• LOG S: -5.32
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 2