4-(1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1H-imidazol-2-yl)-2,1,3-benzoxadiazole

• ChemBase ID: 773443
• Molecular Formular: C15H13N7O
• Molecular Mass: 307.31002
• Monoisotopic Mass: 307.11815807
• SMILES: c1(c2n(Cc3n4c(nn3)CCC4)ccn2)c2c(non2)ccc1
• Canonical SMILES: c1cc2nonc2c(c1)c1nccn1Cc1nnc2n1CCC2
• InChI: InChI=1S/C15H13N7O/c1-3-10(14-11(4-1)19-23-20-14)15-16-6-8-21(15)9-13-18-17-12-5-2-7-22(12)13/h1,3-4,6,8H,2,5,7,9H2
• InChIKey: UEFOQFASGLJDRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1H-imidazol-2-yl)-2,1,3-benzoxadiazole
• IUPAC Traditional name: 4-(1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}imidazol-2-yl)-2,1,3-benzoxadiazole
• Synonyms: 4-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1H-imidazol-2-yl]-2,1,3-benzoxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.3895139
• LogD (pH = 7.4): 0.73794895
• Log P: 0.74570644
• Molar Refractivity: 94.4312 cm^3
• Polarizability: 31.996449 Å^3
• Polar Surface Area: 87.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.41
• LOG S: -1.79
• Polar Surface Area: 87.45 Å^2
• Rotatable Bonds: 3