4-chloro-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 728989
• Molecular Formular: C13H13ClF3N5O
• Molecular Mass: 347.7234296
• Monoisotopic Mass: 347.0760724
• SMILES: c1(c(c(nn1C)C(F)(F)F)Cl)C(=O)Nc1n2c(nc1)CCCC2
• Canonical SMILES: O=C(c1n(C)nc(c1Cl)C(F)(F)F)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C13H13ClF3N5O/c1-21-10(9(14)11(20-21)13(15,16)17)12(23)19-8-6-18-7-4-2-3-5-22(7)8/h6H,2-5H2,1H3,(H,19,23)
• InChIKey: ZQRNPPQISWKAOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 4-chloro-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
• Synonyms: 4-chloro-1-methyl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.235952
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6143179
• LogD (pH = 7.4): 2.2423217
• Log P: 2.2698686
• Molar Refractivity: 89.8207 cm^3
• Polarizability: 28.193802 Å^3
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.68
• LOG S: -3.17
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 2