1-(2-aminoethyl)-N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 609500
• Molecular Formular: C15H17N7O2
• Molecular Mass: 327.34118
• Monoisotopic Mass: 327.14437282
• SMILES: c1(nnn(c1)CCN)C(=O)NCc1nc(on1)Cc1ccccc1
• Canonical SMILES: NCCn1nnc(c1)C(=O)NCc1noc(n1)Cc1ccccc1
• InChI: InChI=1S/C15H17N7O2/c16-6-7-22-10-12(19-21-22)15(23)17-9-13-18-14(24-20-13)8-11-4-2-1-3-5-11/h1-5,10H,6-9,16H2,(H,17,23)
• InChIKey: LGLLHCLCWHMBSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethyl)-N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(2-aminoethyl)-N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-aminoethyl)-N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.346108
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.7188153
• LogD (pH = 7.4): -1.7476748
• Log P: 0.27209252
• Molar Refractivity: 98.7733 cm^3
• Polarizability: 32.20823 Å^3
• Polar Surface Area: 124.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.85
• LOG S: -2.17
• Polar Surface Area: 124.75 Å^2
• Rotatable Bonds: 7