5-{[4-(5-methyl-1-propyl-1H-pyrazol-4-yl)-1H-1,2,3-triazol-1-yl]methyl}-2,1,3-benzoxadiazole

• ChemBase ID: 755244
• Molecular Formular: C16H17N7O
• Molecular Mass: 323.35248
• Monoisotopic Mass: 323.1494582
• SMILES: c1(c2nnn(c2)Cc2cc3c(non3)cc2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)c1nnn(c1)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C16H17N7O/c1-3-6-23-11(2)13(8-17-23)16-10-22(21-18-16)9-12-4-5-14-15(7-12)20-24-19-14/h4-5,7-8,10H,3,6,9H2,1-2H3
• InChIKey: MXAOYRQZLMKUKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[4-(5-methyl-1-propyl-1H-pyrazol-4-yl)-1H-1,2,3-triazol-1-yl]methyl}-2,1,3-benzoxadiazole
• IUPAC Traditional name: 5-{[4-(5-methyl-1-propylpyrazol-4-yl)-1,2,3-triazol-1-yl]methyl}-2,1,3-benzoxadiazole
• Synonyms: 5-{[4-(5-methyl-1-propyl-1H-pyrazol-4-yl)-1H-1,2,3-triazol-1-yl]methyl}-2,1,3-benzoxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6344624
• LogD (pH = 7.4): 2.634552
• Log P: 2.6345532
• Molar Refractivity: 112.0977 cm^3
• Polarizability: 35.228924 Å^3
• Polar Surface Area: 87.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.29
• LOG S: -3.51
• Polar Surface Area: 87.45 Å^2
• Rotatable Bonds: 5