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

• ChemBase ID: 546985
• Molecular Formular: C16H16N6O
• Molecular Mass: 308.33784
• Monoisotopic Mass: 308.13855916
• SMILES: c1(c2n(ccn2)CCCn2ncc(c2)C)c2c(non2)ccc1
• Canonical SMILES: Cc1cnn(c1)CCCn1ccnc1c1cccc2c1non2
• InChI: InChI=1S/C16H16N6O/c1-12-10-18-22(11-12)8-3-7-21-9-6-17-16(21)13-4-2-5-14-15(13)20-23-19-14/h2,4-6,9-11H,3,7-8H2,1H3
• InChIKey: IBIZGVWNNNHFFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.872456
• LogD (pH = 7.4): 2.2473886
• Log P: 2.2562068
• Molar Refractivity: 107.9869 cm^3
• Polarizability: 33.590714 Å^3
• Polar Surface Area: 74.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.91
• LOG S: -3.08
• Polar Surface Area: 74.56 Å^2
• Rotatable Bonds: 5