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

• ChemBase ID: 741251
• Molecular Formular: C18H17ClN4O2
• Molecular Mass: 356.80618
• Monoisotopic Mass: 356.10400348
• SMILES: c1(C(NC(=O)c2oc(c3c(Cl)cccc3)cc2)C2CC2)ncnn1C
• Canonical SMILES: O=C(c1ccc(o1)c1ccccc1Cl)NC(c1ncnn1C)C1CC1
• InChI: InChI=1S/C18H17ClN4O2/c1-23-17(20-10-21-23)16(11-6-7-11)22-18(24)15-9-8-14(25-15)12-4-2-3-5-13(12)19/h2-5,8-11,16H,6-7H2,1H3,(H,22,24)
• InChIKey: GGKKITNDQFHQSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Log P: 2.8105936
• Molar Refractivity: 105.9469 cm^3
• Polarizability: 36.79492 Å^3
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 11.297147
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8105524
• LogD (pH = 7.4): 2.8105443

供应商提供(Chembridge)

• Log P: 2.53
• LOG S: -3.96
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1