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

• ChemBase ID: 827519
• Molecular Formular: C19H19ClN4O2
• Molecular Mass: 370.83276
• Monoisotopic Mass: 370.11965355
• SMILES: c1(C(NC(=O)c2oc(c3c(Cl)cccc3)cc2)C2CC2)ncnn1CC
• Canonical SMILES: CCn1ncnc1C(C1CC1)NC(=O)c1ccc(o1)c1ccccc1Cl
• InChI: InChI=1S/C19H19ClN4O2/c1-2-24-18(21-11-22-24)17(12-7-8-12)23-19(25)16-10-9-15(26-16)13-5-3-4-6-14(13)20/h3-6,9-12,17H,2,7-8H2,1H3,(H,23,25)
• InChIKey: ZMSPICKXCILDSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.373483
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.167363
• LogD (pH = 7.4): 3.16736
• Log P: 3.1674016
• Molar Refractivity: 110.6955 cm^3
• Polarizability: 38.632046 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: 3.06
• LOG S: -4.52
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 6