N-(1H-1,3-benzodiazol-2-yl)-2-({5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}amino)acetamide

• ChemBase ID: 356295
• Molecular Formular: C15H17N7O
• Molecular Mass: 311.34178
• Monoisotopic Mass: 311.1494582
• SMILES: c1(nc2c([nH]1)cccc2)NC(=O)CNCc1n2c(nn1)CCC2
• Canonical SMILES: O=C(Nc1nc2c([nH]1)cccc2)CNCc1nnc2n1CCC2
• InChI: InChI=1S/C15H17N7O/c23-14(19-15-17-10-4-1-2-5-11(10)18-15)9-16-8-13-21-20-12-6-3-7-22(12)13/h1-2,4-5,16H,3,6-9H2,(H2,17,18,19,23)
• InChIKey: OPUPZOIGRVCRES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,3-benzodiazol-2-yl)-2-({5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}amino)acetamide
• IUPAC Traditional name: N-(1H-1,3-benzodiazol-2-yl)-2-({5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}amino)acetamide
• Synonyms: N-1H-benzimidazol-2-yl-2-[(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)amino]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.555053
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.84270406
• LogD (pH = 7.4): -0.050820563
• Log P: -0.017623432
• Molar Refractivity: 86.7824 cm^3
• Polarizability: 33.065445 Å^3
• Polar Surface Area: 100.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.37
• LOG S: -2.47
• Polar Surface Area: 100.52 Å^2
• Rotatable Bonds: 5