N-(1H-1,3-benzodiazol-2-yl)-2-{[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]amino}acetamide

• ChemBase ID: 511261
• Molecular Formular: C15H19N7O
• Molecular Mass: 313.35766
• Monoisotopic Mass: 313.16510826
• SMILES: c1(nc2c([nH]1)cccc2)NC(=O)CNCCc1n(cnn1)CC
• Canonical SMILES: CCn1cnnc1CCNCC(=O)Nc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C15H19N7O/c1-2-22-10-17-21-13(22)7-8-16-9-14(23)20-15-18-11-5-3-4-6-12(11)19-15/h3-6,10,16H,2,7-9H2,1H3,(H2,18,19,20,23)
• InChIKey: PACAJHUBDHRVDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,3-benzodiazol-2-yl)-2-{[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]amino}acetamide
• IUPAC Traditional name: N-(1H-1,3-benzodiazol-2-yl)-2-{[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]amino}acetamide
• Synonyms: N-1H-benzimidazol-2-yl-2-{[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]amino}acetamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 100.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 9.584482
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.322986
• LogD (pH = 7.4): -0.5962314
• Log P: 0.051490232
• Molar Refractivity: 88.8944 cm^3
• Polarizability: 33.792755 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 100.52 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 3
• Log P: -0.14
• LOG S: -2.68