2-[1-(4-chlorophenyl)-3-(furan-2-yl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl]-N-cyclopropylacetamide

• ChemBase ID: 361219
• Molecular Formular: C17H15ClN4O3
• Molecular Mass: 358.779
• Monoisotopic Mass: 358.08326804
• SMILES: n1(c(nn(c1=O)c1ccc(cc1)Cl)c1occc1)CC(=O)NC1CC1
• Canonical SMILES: Clc1ccc(cc1)n1nc(n(c1=O)CC(=O)NC1CC1)c1ccco1
• InChI: InChI=1S/C17H15ClN4O3/c18-11-3-7-13(8-4-11)22-17(24)21(10-15(23)19-12-5-6-12)16(20-22)14-2-1-9-25-14/h1-4,7-9,12H,5-6,10H2,(H,19,23)
• InChIKey: AUNAOUXOGNVEHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(4-chlorophenyl)-3-(furan-2-yl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl]-N-cyclopropylacetamide
• IUPAC Traditional name: 2-[1-(4-chlorophenyl)-3-(furan-2-yl)-5-oxo-1,2,4-triazol-4-yl]-N-cyclopropylacetamide
• Synonyms: 2-[1-(4-chlorophenyl)-3-(2-furyl)-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]-N-cyclopropylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.855906
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.424199
• LogD (pH = 7.4): 2.424199
• Log P: 2.424199
• Molar Refractivity: 90.6175 cm^3
• Polarizability: 34.440212 Å^3
• Polar Surface Area: 78.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.35
• LOG S: -3.42
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 5