{[3-(2H-1,3-benzodioxol-5-yl)-1-phenyl-1H-pyrazol-4-yl]methyl}({[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl})amine

• ChemBase ID: 325498
• Molecular Formular: C24H24N4O3
• Molecular Mass: 416.47236
• Monoisotopic Mass: 416.18484065
• SMILES: n1n(cc(c1c1cc2c(OCO2)cc1)CNCc1cc(no1)C(C)C)c1ccccc1
• Canonical SMILES: CC(c1noc(c1)CNCc1cn(nc1c1ccc2c(c1)OCO2)c1ccccc1)C
• InChI: InChI=1S/C24H24N4O3/c1-16(2)21-11-20(31-27-21)13-25-12-18-14-28(19-6-4-3-5-7-19)26-24(18)17-8-9-22-23(10-17)30-15-29-22/h3-11,14,16,25H,12-13,15H2,1-2H3
• InChIKey: PEKMMDTUTKTFPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(2H-1,3-benzodioxol-5-yl)-1-phenyl-1H-pyrazol-4-yl]methyl}({[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl})amine
• IUPAC Traditional name: {[3-(2H-1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl}[(3-isopropyl-1,2-oxazol-5-yl)methyl]amine
• Synonyms: 1-[3-(1,3-benzodioxol-5-yl)-1-phenyl-1H-pyrazol-4-yl]-N-[(3-isopropyl-5-isoxazolyl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7816799
• LogD (pH = 7.4): 4.362198
• Log P: 4.6576343
• Molar Refractivity: 117.9238 cm^3
• Polarizability: 47.050327 Å^3
• Polar Surface Area: 74.34 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: 3.29
• LOG S: -5.24
• Polar Surface Area: 74.34 Å^2
• Rotatable Bonds: 6