N-[2-(methylamino)ethyl]-5-[3-(trifluoromethyl)phenoxymethyl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 426321
• Molecular Formular: C15H17F3N4O2
• Molecular Mass: 342.3162896
• Monoisotopic Mass: 342.13036046
• SMILES: c1(n[nH]c(c1)COc1cc(C(F)(F)F)ccc1)C(=O)NCCNC
• Canonical SMILES: CNCCNC(=O)c1n[nH]c(c1)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H17F3N4O2/c1-19-5-6-20-14(23)13-8-11(21-22-13)9-24-12-4-2-3-10(7-12)15(16,17)18/h2-4,7-8,19H,5-6,9H2,1H3,(H,20,23)(H,21,22)
• InChIKey: VNJUHAFXNRDSTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(methylamino)ethyl]-5-[3-(trifluoromethyl)phenoxymethyl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-[2-(methylamino)ethyl]-5-[3-(trifluoromethyl)phenoxymethyl]-1H-pyrazole-3-carboxamide
• Synonyms: N-[2-(methylamino)ethyl]-5-{[3-(trifluoromethyl)phenoxy]methyl}-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.467233
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.4448644
• LogD (pH = 7.4): -0.40620545
• Log P: 0.9817709
• Molar Refractivity: 82.9999 cm^3
• Polarizability: 30.329952 Å^3
• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.72
• LOG S: -2.31
• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 8