3-[(1-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1H-1,2,3-triazol-4-yl)methyl]-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 484722
• Molecular Formular: C17H13N7O2
• Molecular Mass: 347.33082
• Monoisotopic Mass: 347.11307269
• SMILES: c1(n2c(nn1)cccc2)Cn1nnc(c1)Cn1c(=O)oc2c1cccc2
• Canonical SMILES: O=c1oc2c(n1Cc1nnn(c1)Cc1nnc3n1cccc3)cccc2
• InChI: InChI=1S/C17H13N7O2/c25-17-24(13-5-1-2-6-14(13)26-17)10-12-9-22(21-18-12)11-16-20-19-15-7-3-4-8-23(15)16/h1-9H,10-11H2
• InChIKey: BIVQRGXBVKAOEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1H-1,2,3-triazol-4-yl)methyl]-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-[(1-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1,2,3-triazol-4-yl)methyl]-1,3-benzoxazol-2-one
• Synonyms: 3-{[1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-1H-1,2,3-triazol-4-yl]methyl}-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.6717933
• LogD (pH = 7.4): 0.6721094
• Log P: 0.6721134
• Molar Refractivity: 104.7651 cm^3
• Polarizability: 34.16365 Å^3
• Polar Surface Area: 90.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.22
• LOG S: -2.77
• Polar Surface Area: 96.04 Å^2
• Rotatable Bonds: 4