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

• ChemBase ID: 676033
• Molecular Formular: C16H15ClN4O2
• Molecular Mass: 330.7689
• Monoisotopic Mass: 330.08835342
• SMILES: c1(oc(C(=O)NCCCn2ncnc2)cc1)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1ccc(o1)c1ccccc1Cl)NCCCn1cncn1
• InChI: InChI=1S/C16H15ClN4O2/c17-13-5-2-1-4-12(13)14-6-7-15(23-14)16(22)19-8-3-9-21-11-18-10-20-21/h1-2,4-7,10-11H,3,8-9H2,(H,19,22)
• InChIKey: GZFQRJWEKUBTCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.477324
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8818561
• LogD (pH = 7.4): 1.8820978
• Log P: 1.882101
• Molar Refractivity: 99.2744 cm^3
• Polarizability: 33.923576 Å^3
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.95
• LOG S: -3.28
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 6