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

• ChemBase ID: 540051
• Molecular Formular: C19H20F3N3O2
• Molecular Mass: 379.3762096
• Monoisotopic Mass: 379.15076156
• SMILES: c12c(n[nH]c2CCN(C(=O)C(=O)C(CC)C)C1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CCC(C(=O)C(=O)N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C19H20F3N3O2/c1-3-11(2)17(26)18(27)25-9-8-15-14(10-25)16(24-23-15)12-4-6-13(7-5-12)19(20,21)22/h4-7,11H,3,8-10H2,1-2H3,(H,23,24)
• InChIKey: KNUKZROQIDDGPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-{3-[4-(trifluoromethyl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pentane-1,2-dione
• IUPAC Traditional name: 3-methyl-1-{3-[4-(trifluoromethyl)phenyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pentane-1,2-dione
• Synonyms: 3-methyl-1-oxo-1-{3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}-2-pentanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.062528
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0650516
• LogD (pH = 7.4): 4.0651426
• Log P: 4.0651436
• Molar Refractivity: 95.7431 cm^3
• Polarizability: 36.226646 Å^3
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.19
• LOG S: -5.89
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 3