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

• ChemBase ID: 646798
• Molecular Formular: C17H17F3N6
• Molecular Mass: 362.3522896
• Monoisotopic Mass: 362.14667923
• SMILES: c12c(n[nH]c1CCN(C2)Cc1ncc[nH]1)c1c(nc(C(F)(F)F)cc1)C
• Canonical SMILES: Cc1nc(ccc1c1n[nH]c2c1CN(CC2)Cc1ncc[nH]1)C(F)(F)F
• InChI: InChI=1S/C17H17F3N6/c1-10-11(2-3-14(23-10)17(18,19)20)16-12-8-26(7-4-13(12)24-25-16)9-15-21-5-6-22-15/h2-3,5-6H,4,7-9H2,1H3,(H,21,22)(H,24,25)
• InChIKey: IUVQUSPDDMBDEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.6076765
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4257982
• LogD (pH = 7.4): 1.721139
• Log P: 1.8396565
• Molar Refractivity: 91.2805 cm^3
• Polarizability: 34.458237 Å^3
• Polar Surface Area: 73.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.73
• LOG S: -2.31
• Polar Surface Area: 73.49 Å^2
• Rotatable Bonds: 3