N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 753757
• Molecular Formular: C15H18F3N5O
• Molecular Mass: 341.3315296
• Monoisotopic Mass: 341.14634488
• SMILES: c1([nH]nc(c1)CCC)C(=O)NCCc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCCc1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C15H18F3N5O/c1-3-4-10-8-11(23-22-10)14(24)19-6-5-13-20-9(2)7-12(21-13)15(16,17)18/h7-8H,3-6H2,1-2H3,(H,19,24)(H,22,23)
• InChIKey: CYQOANIWDSIWHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-5-propyl-2H-pyrazole-3-carboxamide
• Synonyms: N-{2-[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]ethyl}-3-propyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.798159
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3616893
• LogD (pH = 7.4): 2.3601696
• Log P: 2.3618555
• Molar Refractivity: 83.0976 cm^3
• Polarizability: 29.911964 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.42
• LOG S: -2.9
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 7