2-chloro-5-acetamido-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}benzamide

• ChemBase ID: 602364
• Molecular Formular: C15H16ClN5O2
• Molecular Mass: 333.77284
• Monoisotopic Mass: 333.09925246
• SMILES: n12c(nnc1CCC2)CNC(=O)c1c(ccc(c1)NC(=O)C)Cl
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C(=O)NCc1nnc2n1CCC2)Cl
• InChI: InChI=1S/C15H16ClN5O2/c1-9(22)18-10-4-5-12(16)11(7-10)15(23)17-8-14-20-19-13-3-2-6-21(13)14/h4-5,7H,2-3,6,8H2,1H3,(H,17,23)(H,18,22)
• InChIKey: COXKACXDUUKCCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-acetamido-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}benzamide
• IUPAC Traditional name: 2-chloro-5-acetamido-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}benzamide
• Synonyms: 5-(acetylamino)-2-chloro-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.115831
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.18140493
• LogD (pH = 7.4): 0.18177341
• Log P: 0.18177886
• Molar Refractivity: 89.0442 cm^3
• Polarizability: 32.035378 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.91
• LOG S: -2.16
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 4