1-methyl-5-{3-[4-(trifluoromethyl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1H-pyrazole

• ChemBase ID: 345057
• Molecular Formular: C18H16F3N5O
• Molecular Mass: 375.3477496
• Monoisotopic Mass: 375.13069482
• SMILES: c12c(n[nH]c2CCN(C(=O)c2n(ncc2)C)C1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(c1ccnn1C)N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C18H16F3N5O/c1-25-15(6-8-22-25)17(27)26-9-7-14-13(10-26)16(24-23-14)11-2-4-12(5-3-11)18(19,20)21/h2-6,8H,7,9-10H2,1H3,(H,23,24)
• InChIKey: GVQRHJBKCJUSHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-{3-[4-(trifluoromethyl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1H-pyrazole
• IUPAC Traditional name: 1-methyl-5-{3-[4-(trifluoromethyl)phenyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}pyrazole
• Synonyms: 5-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.062536
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.289762
• LogD (pH = 7.4): 2.2898674
• Log P: 2.2898688
• Molar Refractivity: 106.0461 cm^3
• Polarizability: 34.93452 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.64
• LOG S: -6.0
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 2