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

• ChemBase ID: 652223
• Molecular Formular: C18H20F3N3O2
• Molecular Mass: 367.3655096
• Monoisotopic Mass: 367.15076156
• SMILES: c12c(n[nH]c1CCN(C2)CC(=O)OCC)c1c(c(C(F)(F)F)ccc1)C
• Canonical SMILES: CCOC(=O)CN1CCc2c(C1)c(n[nH]2)c1cccc(c1C)C(F)(F)F
• InChI: InChI=1S/C18H20F3N3O2/c1-3-26-16(25)10-24-8-7-15-13(9-24)17(23-22-15)12-5-4-6-14(11(12)2)18(19,20)21/h4-6H,3,7-10H2,1-2H3,(H,22,23)
• InChIKey: OVWUVJIVVAFUBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3835
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8112617
• LogD (pH = 7.4): 3.3415918
• Log P: 3.3550456
• Molar Refractivity: 92.967 cm^3
• Polarizability: 35.230602 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.82
• LOG S: -4.14
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5