1-methyl-3-(2-methylpropyl)-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 388094
• Molecular Formular: C16H19F3N4O
• Molecular Mass: 340.3434696
• Monoisotopic Mass: 340.15109591
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NC(C(F)(F)F)c1ncccc1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NC(C(F)(F)F)c1ccccn1)C)C
• InChI: InChI=1S/C16H19F3N4O/c1-10(2)8-11-9-13(23(3)22-11)15(24)21-14(16(17,18)19)12-6-4-5-7-20-12/h4-7,9-10,14H,8H2,1-3H3,(H,21,24)
• InChIKey: FRQGWWQVAITHLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-(2-methylpropyl)-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 2-methyl-5-(2-methylpropyl)-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]pyrazole-3-carboxamide
• Synonyms: 3-isobutyl-1-methyl-N-[2,2,2-trifluoro-1-(2-pyridinyl)ethyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.055076
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7058866
• LogD (pH = 7.4): 2.7057216
• Log P: 2.7142422
• Molar Refractivity: 94.3109 cm^3
• Polarizability: 30.72612 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: 2.34
• LOG S: -2.38
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6