(2,1,3-benzoxadiazol-5-ylmethyl)({[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl})amine

• ChemBase ID: 492321
• Molecular Formular: C24H21N5O2
• Molecular Mass: 411.45584
• Monoisotopic Mass: 411.16952494
• SMILES: n1n(cc(c1c1cc(OC)ccc1)CNCc1cc2c(non2)cc1)c1ccccc1
• Canonical SMILES: COc1cccc(c1)c1nn(cc1CNCc1ccc2c(c1)non2)c1ccccc1
• InChI: InChI=1S/C24H21N5O2/c1-30-21-9-5-6-18(13-21)24-19(16-29(26-24)20-7-3-2-4-8-20)15-25-14-17-10-11-22-23(12-17)28-31-27-22/h2-13,16,25H,14-15H2,1H3
• InChIKey: ZQIQYUYHSOTMGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,1,3-benzoxadiazol-5-ylmethyl)({[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl})amine
• IUPAC Traditional name: (2,1,3-benzoxadiazol-5-ylmethyl)({[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl})amine
• Synonyms: (2,1,3-benzoxadiazol-5-ylmethyl){[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6222706
• LogD (pH = 7.4): 3.2042022
• Log P: 4.567313
• Molar Refractivity: 119.5845 cm^3
• Polarizability: 48.383415 Å^3
• Polar Surface Area: 78.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 4.12
• LOG S: -4.83
• Polar Surface Area: 78.0 Å^2
• Rotatable Bonds: 6