1-(2-aminoethyl)-N-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 826275
• Molecular Formular: C12H14F3N5O2
• Molecular Mass: 317.2670696
• Monoisotopic Mass: 317.10995937
• SMILES: c1(nnn(c1)CCN)C(=O)NCc1c(C(F)(F)F)oc(c1)C
• Canonical SMILES: NCCn1nnc(c1)C(=O)NCc1cc(oc1C(F)(F)F)C
• InChI: InChI=1S/C12H14F3N5O2/c1-7-4-8(10(22-7)12(13,14)15)5-17-11(21)9-6-20(3-2-16)19-18-9/h4,6H,2-3,5,16H2,1H3,(H,17,21)
• InChIKey: RFUQXFWXHBICHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethyl)-N-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(2-aminoethyl)-N-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-aminoethyl)-N-{[5-methyl-2-(trifluoromethyl)-3-furyl]methyl}-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.542599
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4543998
• LogD (pH = 7.4): -1.6261021
• Log P: 0.43133265
• Molar Refractivity: 82.9982 cm^3
• Polarizability: 25.738379 Å^3
• Polar Surface Area: 98.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.36
• LOG S: -1.82
• Polar Surface Area: 98.97 Å^2
• Rotatable Bonds: 6