N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 770883
• Molecular Formular: C11H13F3N6O
• Molecular Mass: 302.2557296
• Monoisotopic Mass: 302.11029373
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)NCc1n(cnn1)CCC
• Canonical SMILES: CCCn1cnnc1CNC(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C11H13F3N6O/c1-2-3-20-6-16-19-9(20)5-15-10(21)7-4-8(18-17-7)11(12,13)14/h4,6H,2-3,5H2,1H3,(H,15,21)(H,17,18)
• InChIKey: JEXXBRGQVJRVHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[(4-propyl-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethyl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.361491
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3564693
• LogD (pH = 7.4): 0.31328943
• Log P: 0.3571704
• Molar Refractivity: 70.4796 cm^3
• Polarizability: 24.244158 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.26
• LOG S: -2.94
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 5