3-[2-methyl-3-(trifluoromethyl)phenyl]-5-(oxolan-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase ID: 764261
• Molecular Formular: C19H22F3N3O
• Molecular Mass: 365.3926896
• Monoisotopic Mass: 365.171497
• SMILES: c12c(n[nH]c1CCN(C2)CC1COCC1)c1c(c(C(F)(F)F)ccc1)C
• Canonical SMILES: Cc1c(cccc1C(F)(F)F)c1n[nH]c2c1CN(CC2)CC1COCC1
• InChI: InChI=1S/C19H22F3N3O/c1-12-14(3-2-4-16(12)19(20,21)22)18-15-10-25(7-5-17(15)23-24-18)9-13-6-8-26-11-13/h2-4,13H,5-11H2,1H3,(H,23,24)
• InChIKey: XQFGTEVTAVKQDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-methyl-3-(trifluoromethyl)phenyl]-5-(oxolan-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC Traditional name: 3-[2-methyl-3-(trifluoromethyl)phenyl]-5-(oxolan-3-ylmethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• Synonyms: 3-[2-methyl-3-(trifluoromethyl)phenyl]-5-(tetrahydrofuran-3-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.383714
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6716342
• LogD (pH = 7.4): 2.443335
• Log P: 3.3931353
• Molar Refractivity: 95.9584 cm^3
• Polarizability: 36.21751 Å^3
• Polar Surface Area: 41.15 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: 3.21
• LOG S: -3.6
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 3