N-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase ID: 316452
• Molecular Formular: C16H20F3N3O2
• Molecular Mass: 343.3441096
• Monoisotopic Mass: 343.15076156
• SMILES: n1n(c(c(c1C)CCC(=O)NCc1c(C(F)(F)F)oc(c1)C)C)C
• Canonical SMILES: O=C(CCc1c(C)nn(c1C)C)NCc1cc(oc1C(F)(F)F)C
• InChI: InChI=1S/C16H20F3N3O2/c1-9-7-12(15(24-9)16(17,18)19)8-20-14(23)6-5-13-10(2)21-22(4)11(13)3/h7H,5-6,8H2,1-4H3,(H,20,23)
• InChIKey: XOMFUSXLNZLEIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC Traditional name: N-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}-3-(trimethylpyrazol-4-yl)propanamide
• Synonyms: N-{[5-methyl-2-(trifluoromethyl)-3-furyl]methyl}-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.537811
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.090697
• LogD (pH = 7.4): 2.0931852
• Log P: 2.0932174
• Molar Refractivity: 95.457 cm^3
• Polarizability: 30.43759 Å^3
• Polar Surface Area: 60.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.33
• LOG S: -3.69
• Polar Surface Area: 60.06 Å^2
• Rotatable Bonds: 6