2-{1-butyl-5-[3-(trifluoromethyl)-1H-pyrazol-5-yl]-1H-1,2,4-triazol-3-yl}acetamide

• ChemBase ID: 462115
• Molecular Formular: C12H15F3N6O
• Molecular Mass: 316.2823096
• Monoisotopic Mass: 316.12594379
• SMILES: c1(c2cc(n[nH]2)C(F)(F)F)nc(nn1CCCC)CC(=O)N
• Canonical SMILES: CCCCn1nc(nc1c1[nH]nc(c1)C(F)(F)F)CC(=O)N
• InChI: InChI=1S/C12H15F3N6O/c1-2-3-4-21-11(17-10(20-21)6-9(16)22)7-5-8(19-18-7)12(13,14)15/h5H,2-4,6H2,1H3,(H2,16,22)(H,18,19)
• InChIKey: ORSOUEMNDKGFLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-butyl-5-[3-(trifluoromethyl)-1H-pyrazol-5-yl]-1H-1,2,4-triazol-3-yl}acetamide
• IUPAC Traditional name: 2-{1-butyl-5-[5-(trifluoromethyl)-2H-pyrazol-3-yl]-1,2,4-triazol-3-yl}acetamide
• Synonyms: 2-{1-butyl-5-[3-(trifluoromethyl)-1H-pyrazol-5-yl]-1H-1,2,4-triazol-3-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.117812
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9883726
• LogD (pH = 7.4): 1.9804766
• Log P: 1.9884813
• Molar Refractivity: 95.068 cm^3
• Polarizability: 26.81103 Å^3
• Polar Surface Area: 102.48 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: 1.47
• LOG S: -2.76
• Polar Surface Area: 102.48 Å^2
• Rotatable Bonds: 7