2-methyl-3-[5-(propane-1-sulfonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]-6-(trifluoromethyl)pyridine

• ChemBase ID: 549490
• Molecular Formular: C16H19F3N4O2S
• Molecular Mass: 388.4078696
• Monoisotopic Mass: 388.11808153
• SMILES: c12c(n[nH]c1CCN(S(=O)(=O)CCC)C2)c1c(nc(C(F)(F)F)cc1)C
• Canonical SMILES: CCCS(=O)(=O)N1CCc2c(C1)c(n[nH]2)c1ccc(nc1C)C(F)(F)F
• InChI: InChI=1S/C16H19F3N4O2S/c1-3-8-26(24,25)23-7-6-13-12(9-23)15(22-21-13)11-4-5-14(16(17,18)19)20-10(11)2/h4-5H,3,6-9H2,1-2H3,(H,21,22)
• InChIKey: NVZJYJJMHMSKIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-[5-(propane-1-sulfonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]-6-(trifluoromethyl)pyridine
• IUPAC Traditional name: 2-methyl-3-[5-(propane-1-sulfonyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]-6-(trifluoromethyl)pyridine
• Synonyms: 3-[2-methyl-6-(trifluoromethyl)pyridin-3-yl]-5-(propylsulfonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.977296
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9138558
• LogD (pH = 7.4): 1.9139385
• Log P: 1.9139397
• Molar Refractivity: 91.6547 cm^3
• Polarizability: 35.69913 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.09
• LOG S: -3.81
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 3