5-[1-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase ID: 420867
• Molecular Formular: C13H12F3N5O3
• Molecular Mass: 343.2612896
• Monoisotopic Mass: 343.08922393
• SMILES: c1(cc(n(n1)C)C(F)(F)F)C(=O)N1C(c2c([nH]cn2)CC1)C(=O)O
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)C(=O)c1nn(c(c1)C(F)(F)F)C
• InChI: InChI=1S/C13H12F3N5O3/c1-20-8(13(14,15)16)4-7(19-20)11(22)21-3-2-6-9(18-5-17-6)10(21)12(23)24/h4-5,10H,2-3H2,1H3,(H,17,18)(H,23,24)
• InChIKey: WUCOJNGKZAGSHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0318
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0943913
• LogD (pH = 7.4): -2.3432658
• Log P: -1.0135225
• Molar Refractivity: 85.6352 cm^3
• Polarizability: 26.89061 Å^3
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.72
• LOG S: -1.54
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 3