4-[(4-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)methyl]-2,1,3-benzoxadiazole

• ChemBase ID: 375381
• Molecular Formular: C17H18N8O
• Molecular Mass: 350.37782
• Monoisotopic Mass: 350.16035724
• SMILES: n12c(ncn2)nc(cc1N1CCN(Cc2c3c(non3)ccc2)CC1)C
• Canonical SMILES: Cc1cc(N2CCN(CC2)Cc2cccc3c2non3)n2c(n1)ncn2
• InChI: InChI=1S/C17H18N8O/c1-12-9-15(25-17(20-12)18-11-19-25)24-7-5-23(6-8-24)10-13-3-2-4-14-16(13)22-26-21-14/h2-4,9,11H,5-8,10H2,1H3
• InChIKey: REFRWCDRZHZPLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)methyl]-2,1,3-benzoxadiazole
• IUPAC Traditional name: 4-[(4-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)methyl]-2,1,3-benzoxadiazole
• Synonyms: 7-[4-(2,1,3-benzoxadiazol-4-ylmethyl)piperazin-1-yl]-5-methyl[1,2,4]triazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.5603441
• LogD (pH = 7.4): 1.0900196
• Log P: 1.462873
• Molar Refractivity: 108.6178 cm^3
• Polarizability: 36.666286 Å^3
• Polar Surface Area: 88.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.84
• LOG S: -2.57
• Polar Surface Area: 88.48 Å^2
• Rotatable Bonds: 3