3-(3-methoxyphenyl)-N-(4,4,4-trifluorobutyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 326326
• Molecular Formular: C15H16F3N3O2
• Molecular Mass: 327.3016496
• Monoisotopic Mass: 327.11946143
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)NCCCC(F)(F)F
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)NCCCC(F)(F)F
• InChI: InChI=1S/C15H16F3N3O2/c1-23-11-5-2-4-10(8-11)12-9-13(21-20-12)14(22)19-7-3-6-15(16,17)18/h2,4-5,8-9H,3,6-7H2,1H3,(H,19,22)(H,20,21)
• InChIKey: MPMVRCVXSUWEIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxyphenyl)-N-(4,4,4-trifluorobutyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(3-methoxyphenyl)-N-(4,4,4-trifluorobutyl)-2H-pyrazole-3-carboxamide
• Synonyms: 3-(3-methoxyphenyl)-N-(4,4,4-trifluorobutyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.361414
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6611366
• LogD (pH = 7.4): 2.6566074
• Log P: 2.6612122
• Molar Refractivity: 79.4823 cm^3
• Polarizability: 30.060654 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.34
• LOG S: -2.73
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 7