5-{1-[2-(1H-pyrazol-4-yl)ethyl]-1H-imidazol-2-yl}-2,1,3-benzoxadiazole

• ChemBase ID: 520104
• Molecular Formular: C14H12N6O
• Molecular Mass: 280.28468
• Monoisotopic Mass: 280.10725903
• SMILES: c1(c2cc3c(non3)cc2)n(ccn1)CCc1c[nH]nc1
• Canonical SMILES: n1[nH]cc(c1)CCn1ccnc1c1ccc2c(c1)non2
• InChI: InChI=1S/C14H12N6O/c1-2-12-13(19-21-18-12)7-11(1)14-15-4-6-20(14)5-3-10-8-16-17-9-10/h1-2,4,6-9H,3,5H2,(H,16,17)
• InChIKey: CFAHSOXFAZDNNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.468629
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2084242
• LogD (pH = 7.4): 1.7519062
• Log P: 1.7705631
• Molar Refractivity: 88.1429 cm^3
• Polarizability: 29.9775 Å^3
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.26
• LOG S: -2.32
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 4