4-[(diethylamino)methyl]-5-ethyl-N-[3-(1H-1,2,4-triazol-1-yl)propyl]furan-2-carboxamide

• ChemBase ID: 393835
• Molecular Formular: C17H27N5O2
• Molecular Mass: 333.42858
• Monoisotopic Mass: 333.21647513
• SMILES: c1(cc(oc1CC)C(=O)NCCCn1ncnc1)CN(CC)CC
• Canonical SMILES: CCN(Cc1cc(oc1CC)C(=O)NCCCn1cncn1)CC
• InChI: InChI=1S/C17H27N5O2/c1-4-15-14(11-21(5-2)6-3)10-16(24-15)17(23)19-8-7-9-22-13-18-12-20-22/h10,12-13H,4-9,11H2,1-3H3,(H,19,23)
• InChIKey: VPGJDSSAMSXFOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(diethylamino)methyl]-5-ethyl-N-[3-(1H-1,2,4-triazol-1-yl)propyl]furan-2-carboxamide
• IUPAC Traditional name: 4-[(diethylamino)methyl]-5-ethyl-N-[3-(1,2,4-triazol-1-yl)propyl]furan-2-carboxamide
• Synonyms: 4-[(diethylamino)methyl]-5-ethyl-N-[3-(1H-1,2,4-triazol-1-yl)propyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.25345
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5509213
• LogD (pH = 7.4): 0.22345528
• Log P: 1.0879263
• Molar Refractivity: 107.1695 cm^3
• Polarizability: 35.43335 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.01
• LOG S: -3.35
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 10