N-[2-({5-[3-(trifluoromethyl)phenoxymethyl]-1H-pyrazol-3-yl}formamido)ethyl]acetamide

• ChemBase ID: 500431
• Molecular Formular: C16H17F3N4O3
• Molecular Mass: 370.3263896
• Monoisotopic Mass: 370.12527508
• SMILES: c1(n[nH]c(c1)COc1cc(C(F)(F)F)ccc1)C(=O)NCCNC(=O)C
• Canonical SMILES: CC(=O)NCCNC(=O)c1n[nH]c(c1)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H17F3N4O3/c1-10(24)20-5-6-21-15(25)14-8-12(22-23-14)9-26-13-4-2-3-11(7-13)16(17,18)19/h2-4,7-8H,5-6,9H2,1H3,(H,20,24)(H,21,25)(H,22,23)
• InChIKey: MSMJVMMWTNLDGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.113059
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.1240062
• LogD (pH = 7.4): 1.115988
• Log P: 1.1241107
• Molar Refractivity: 87.6691 cm^3
• Polarizability: 31.959507 Å^3
• Polar Surface Area: 96.11 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: 2.05
• LOG S: -4.83
• Polar Surface Area: 96.11 Å^2
• Rotatable Bonds: 7