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

• ChemBase ID: 551303
• Molecular Formular: C24H27N3O3
• Molecular Mass: 405.48948
• Monoisotopic Mass: 405.20524174
• SMILES: n1n(cc(c1c1cc2c(OCO2)cc1)CNC1CC(OCC1)(C)C)c1ccccc1
• Canonical SMILES: CC1(C)OCCC(C1)NCc1cn(nc1c1ccc2c(c1)OCO2)c1ccccc1
• InChI: InChI=1S/C24H27N3O3/c1-24(2)13-19(10-11-30-24)25-14-18-15-27(20-6-4-3-5-7-20)26-23(18)17-8-9-21-22(12-17)29-16-28-21/h3-9,12,15,19,25H,10-11,13-14,16H2,1-2H3
• InChIKey: GMWWFLVWAMLTHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(2H-1,3-benzodioxol-5-yl)-1-phenyl-1H-pyrazol-4-yl]methyl}-2,2-dimethyloxan-4-amine
• IUPAC Traditional name: N-{[3-(2H-1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl}-2,2-dimethyloxan-4-amine
• Synonyms: N-{[3-(1,3-benzodioxol-5-yl)-1-phenyl-1H-pyrazol-4-yl]methyl}-2,2-dimethyltetrahydro-2H-pyran-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7328189
• LogD (pH = 7.4): 1.6532288
• Log P: 3.93206
• Molar Refractivity: 115.7313 cm^3
• Polarizability: 47.063976 Å^3
• Polar Surface Area: 57.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.62
• LOG S: -4.77
• Polar Surface Area: 57.54 Å^2
• Rotatable Bonds: 5