N-(2-{[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}propyl)-1H-1,2,3-triazole-5-carboxamide

• ChemBase ID: 708880
• Molecular Formular: C12H15F3N6O
• Molecular Mass: 316.2823096
• Monoisotopic Mass: 316.12594379
• SMILES: c1(n(nc(c1)C)CC(CNC(=O)c1[nH]nnc1)C)C(F)(F)F
• Canonical SMILES: CC(Cn1nc(cc1C(F)(F)F)C)CNC(=O)c1cnn[nH]1
• InChI: InChI=1S/C12H15F3N6O/c1-7(4-16-11(22)9-5-17-20-18-9)6-21-10(12(13,14)15)3-8(2)19-21/h3,5,7H,4,6H2,1-2H3,(H,16,22)(H,17,18,20)
• InChIKey: YRMBFTONIFICKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.1621504
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5053555
• LogD (pH = 7.4): -0.52023244
• Log P: 0.58895546
• Molar Refractivity: 84.6719 cm^3
• Polarizability: 26.033762 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: 1.13
• LOG S: -2.47
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 6