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

• ChemBase ID: 669042
• Molecular Formular: C14H12N6O
• Molecular Mass: 280.28468
• Monoisotopic Mass: 280.10725903
• SMILES: c1(c2n(ccn2)CCn2nccc2)c2c(non2)ccc1
• Canonical SMILES: c1cc2nonc2c(c1)c1nccn1CCn1cccn1
• InChI: InChI=1S/C14H12N6O/c1-3-11(13-12(4-1)17-21-18-13)14-15-6-8-19(14)9-10-20-7-2-5-16-20/h1-8H,9-10H2
• InChIKey: RRKXGRNBPRSZOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3048514
• LogD (pH = 7.4): 1.6742326
• Log P: 1.6828257
• Molar Refractivity: 98.0803 cm^3
• Polarizability: 29.985117 Å^3
• Polar Surface Area: 74.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.23
• LOG S: -2.29
• Polar Surface Area: 74.56 Å^2
• Rotatable Bonds: 4