5-(2-chlorophenyl)-N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N-methylfuran-2-carboxamide

• ChemBase ID: 466476
• Molecular Formular: C17H17ClN4O2
• Molecular Mass: 344.79548
• Monoisotopic Mass: 344.10400348
• SMILES: c1(n(cnn1)CC)CN(C(=O)c1oc(c2c(Cl)cccc2)cc1)C
• Canonical SMILES: CCn1cnnc1CN(C(=O)c1ccc(o1)c1ccccc1Cl)C
• InChI: InChI=1S/C17H17ClN4O2/c1-3-22-11-19-20-16(22)10-21(2)17(23)15-9-8-14(24-15)12-6-4-5-7-13(12)18/h4-9,11H,3,10H2,1-2H3
• InChIKey: FFVWTBXDQUQARS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8018395
• LogD (pH = 7.4): 1.8019564
• Log P: 1.801958
• Molar Refractivity: 93.8951 cm^3
• Polarizability: 35.688477 Å^3
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.64
• LOG S: -3.97
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 5