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

• ChemBase ID: 421730
• Molecular Formular: C24H20FN5O2
• Molecular Mass: 429.4463032
• Monoisotopic Mass: 429.16010313
• SMILES: n1(nc(c(c1)CNCc1cc2c(non2)cc1)c1ccc(cc1)OC)c1c(F)cccc1
• Canonical SMILES: COc1ccc(cc1)c1nn(cc1CNCc1ccc2c(c1)non2)c1ccccc1F
• InChI: InChI=1S/C24H20FN5O2/c1-31-19-9-7-17(8-10-19)24-18(15-30(27-24)23-5-3-2-4-20(23)25)14-26-13-16-6-11-21-22(12-16)29-32-28-21/h2-12,15,26H,13-14H2,1H3
• InChIKey: HRTGSCIKAZLQMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7655584
• LogD (pH = 7.4): 3.3480253
• Log P: 4.7100153
• Molar Refractivity: 119.8009 cm^3
• Polarizability: 47.97633 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: 4.44
• LOG S: -5.18
• Polar Surface Area: 78.0 Å^2
• Rotatable Bonds: 6