2-methyl-1-{3-[2-methyl-6-(trifluoromethyl)pyridin-3-yl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}butan-1-one

• ChemBase ID: 532471
• Molecular Formular: C18H21F3N4O
• Molecular Mass: 366.3807496
• Monoisotopic Mass: 366.16674597
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)C(CC)C)c1c(nc(C(F)(F)F)cc1)C
• Canonical SMILES: CCC(C(=O)N1CCc2c(C1)c(n[nH]2)c1ccc(nc1C)C(F)(F)F)C
• InChI: InChI=1S/C18H21F3N4O/c1-4-10(2)17(26)25-8-7-14-13(9-25)16(24-23-14)12-5-6-15(18(19,20)21)22-11(12)3/h5-6,10H,4,7-9H2,1-3H3,(H,23,24)
• InChIKey: CGUSHQSSUDQABO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-{3-[2-methyl-6-(trifluoromethyl)pyridin-3-yl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}butan-1-one
• IUPAC Traditional name: 2-methyl-1-{3-[2-methyl-6-(trifluoromethyl)pyridin-3-yl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}butan-1-one
• Synonyms: 5-(2-methylbutanoyl)-3-[2-methyl-6-(trifluoromethyl)pyridin-3-yl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.990484
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0753875
• LogD (pH = 7.4): 3.075471
• Log P: 3.075472
• Molar Refractivity: 92.4597 cm^3
• Polarizability: 35.18077 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: 1.88
• LOG S: -3.47
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3