N-{[3-(pyrazin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 791601
• Molecular Formular: C15H12N6O3
• Molecular Mass: 324.29418
• Monoisotopic Mass: 324.09708827
• SMILES: c1(nc([nH]n1)CNC(=O)c1cc2c(OCO2)cc1)c1nccnc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)NCc1[nH]nc(n1)c1cnccn1
• InChI: InChI=1S/C15H12N6O3/c22-15(9-1-2-11-12(5-9)24-8-23-11)18-7-13-19-14(21-20-13)10-6-16-3-4-17-10/h1-6H,7-8H2,(H,18,22)(H,19,20,21)
• InChIKey: GJYJDWFPUQFHNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(pyrazin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-{[5-(pyrazin-2-yl)-2H-1,2,4-triazol-3-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.246578
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.5043164
• LogD (pH = 7.4): 0.44900072
• Log P: 0.5050727
• Molar Refractivity: 93.3264 cm^3
• Polarizability: 31.557959 Å^3
• Polar Surface Area: 114.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.24
• LOG S: -3.08
• Polar Surface Area: 114.91 Å^2
• Rotatable Bonds: 4