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

• ChemBase ID: 325800
• Molecular Formular: C16H19F3N4O2
• Molecular Mass: 356.3428696
• Monoisotopic Mass: 356.14601053
• SMILES: c1(n[nH]c(c1)COc1cc(C(F)(F)F)ccc1)C(=O)N(CCNC)C
• Canonical SMILES: CNCCN(C(=O)c1n[nH]c(c1)COc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C16H19F3N4O2/c1-20-6-7-23(2)15(24)14-9-12(21-22-14)10-25-13-5-3-4-11(8-13)16(17,18)19/h3-5,8-9,20H,6-7,10H2,1-2H3,(H,21,22)
• InChIKey: LMTYLRRDWGQJGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.2004385
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2189713
• LogD (pH = 7.4): -0.16706505
• Log P: 1.5778784
• Molar Refractivity: 87.8966 cm^3
• Polarizability: 32.14185 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.63
• LOG S: -2.34
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 8