N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide

• ChemBase ID: 430870
• Molecular Formular: C16H13N7O2
• Molecular Mass: 335.32012
• Monoisotopic Mass: 335.11307269
• SMILES: n1(c2cc(C(=O)N(Cc3cc4c(non4)cc3)C)ccn2)cnnc1
• Canonical SMILES: CN(C(=O)c1ccnc(c1)n1cnnc1)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C16H13N7O2/c1-22(8-11-2-3-13-14(6-11)21-25-20-13)16(24)12-4-5-17-15(7-12)23-9-18-19-10-23/h2-7,9-10H,8H2,1H3
• InChIKey: XCESYYDTWZNOID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide
• IUPAC Traditional name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-2-(1,2,4-triazol-4-yl)pyridine-4-carboxamide
• Synonyms: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-2-(4H-1,2,4-triazol-4-yl)isonicotinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.5249206
• LogD (pH = 7.4): 0.5252281
• Log P: 0.52523196
• Molar Refractivity: 101.9404 cm^3
• Polarizability: 33.750267 Å^3
• Polar Surface Area: 102.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: -0.47
• LOG S: -2.55
• Polar Surface Area: 102.83 Å^2
• Rotatable Bonds: 4