N-methyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase ID: 859718
• Molecular Formular: C16H13N7O2
• Molecular Mass: 335.32012
• Monoisotopic Mass: 335.11307269
• SMILES: n1c(noc1CN(C(=O)c1cc2nn[nH]c2cc1)C)c1ncccc1
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)nn[nH]2)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C16H13N7O2/c1-23(16(24)10-5-6-11-13(8-10)20-22-19-11)9-14-18-15(21-25-14)12-4-2-3-7-17-12/h2-8H,9H2,1H3,(H,19,20,22)
• InChIKey: LNILSRUQHVHEIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC Traditional name: N-methyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1H-1,2,3-benzotriazole-5-carboxamide
• Synonyms: N-methyl-N-{[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-1,2,3-benzotriazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.20502
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.728754
• LogD (pH = 7.4): 1.6682872
• Log P: 1.7295867
• Molar Refractivity: 100.3678 cm^3
• Polarizability: 34.397602 Å^3
• Polar Surface Area: 113.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.71
• LOG S: -2.25
• Polar Surface Area: 113.69 Å^2
• Rotatable Bonds: 4