5-(2-chlorophenyl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}furan-2-carboxamide

• ChemBase ID: 679084
• Molecular Formular: C17H15ClN4O2
• Molecular Mass: 342.7796
• Monoisotopic Mass: 342.08835342
• SMILES: n12c(nnc1CCC2)CNC(=O)c1oc(c2c(Cl)cccc2)cc1
• Canonical SMILES: O=C(c1ccc(o1)c1ccccc1Cl)NCc1nnc2n1CCC2
• InChI: InChI=1S/C17H15ClN4O2/c18-12-5-2-1-4-11(12)13-7-8-14(24-13)17(23)19-10-16-21-20-15-6-3-9-22(15)16/h1-2,4-5,7-8H,3,6,9-10H2,(H,19,23)
• InChIKey: VLQQDPOPHMALAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chlorophenyl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}furan-2-carboxamide
• IUPAC Traditional name: 5-(2-chlorophenyl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}furan-2-carboxamide
• Synonyms: 5-(2-chlorophenyl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.319651
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5711677
• LogD (pH = 7.4): 1.5715369
• Log P: 1.5715417
• Molar Refractivity: 91.5858 cm^3
• Polarizability: 34.89111 Å^3
• Polar Surface Area: 72.95 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 1.94
• LOG S: -3.36
• Polar Surface Area: 72.95 Å^2