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

• ChemBase ID: 667964
• Molecular Formular: C17H18N8O
• Molecular Mass: 350.37782
• Monoisotopic Mass: 350.16035724
• SMILES: c1(c2n(Cc3cc4c(non4)cc3)ccn2)nnn(c1)C1CCNCC1
• Canonical SMILES: N1CCC(CC1)n1nnc(c1)c1nccn1Cc1ccc2c(c1)non2
• InChI: InChI=1S/C17H18N8O/c1-2-14-15(22-26-21-14)9-12(1)10-24-8-7-19-17(24)16-11-25(23-20-16)13-3-5-18-6-4-13/h1-2,7-9,11,13,18H,3-6,10H2
• InChIKey: UKXLUXQYHKVETL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.0303593
• LogD (pH = 7.4): -1.3549223
• Log P: 1.2543106
• Molar Refractivity: 116.7453 cm^3
• Polarizability: 37.279804 Å^3
• Polar Surface Area: 99.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.34
• LOG S: -2.35
• Polar Surface Area: 99.48 Å^2
• Rotatable Bonds: 4