5-(3-methoxyphenoxymethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 348370
• Molecular Formular: C14H14F3N3O3
• Molecular Mass: 329.2744696
• Monoisotopic Mass: 329.09872598
• SMILES: c1(n[nH]c(c1)COc1cc(OC)ccc1)C(=O)NCC(F)(F)F
• Canonical SMILES: COc1cccc(c1)OCc1[nH]nc(c1)C(=O)NCC(F)(F)F
• InChI: InChI=1S/C14H14F3N3O3/c1-22-10-3-2-4-11(6-10)23-7-9-5-12(20-19-9)13(21)18-8-14(15,16)17/h2-6H,7-8H2,1H3,(H,18,21)(H,19,20)
• InChIKey: RXCRLRPHCWDRKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-methoxyphenoxymethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-(3-methoxyphenoxymethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide
• Synonyms: 5-[(3-methoxyphenoxy)methyl]-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.105017
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.021718
• LogD (pH = 7.4): 2.0135515
• Log P: 2.0218244
• Molar Refractivity: 76.2151 cm^3
• Polarizability: 27.775013 Å^3
• Polar Surface Area: 76.24 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: 2.89
• LOG S: -4.98
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 5