5-methyl-1-propyl-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 382909
• Molecular Formular: C15H17F3N4O
• Molecular Mass: 326.3168896
• Monoisotopic Mass: 326.13544584
• SMILES: c1(C(=O)NC(C(F)(F)F)c2ncccc2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NC(C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C15H17F3N4O/c1-3-8-22-10(2)11(9-20-22)14(23)21-13(15(16,17)18)12-6-4-5-7-19-12/h4-7,9,13H,3,8H2,1-2H3,(H,21,23)
• InChIKey: BKSSDSPQPLOUOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1-propyl-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 5-methyl-1-propyl-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]pyrazole-4-carboxamide
• Synonyms: 5-methyl-1-propyl-N-[2,2,2-trifluoro-1-(2-pyridinyl)ethyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.975962
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3013017
• LogD (pH = 7.4): 2.2994614
• Log P: 2.309639
• Molar Refractivity: 90.4877 cm^3
• Polarizability: 28.91489 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.61
• LOG S: -2.51
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6