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

• ChemBase ID: 366307
• Molecular Formular: C25H22ClN3O3
• Molecular Mass: 447.91348
• Monoisotopic Mass: 447.13496926
• SMILES: n1c(c(cn1c1ccc(cc1)OC)CNCc1cc2c(OCO2)cc1)c1c(Cl)cccc1
• Canonical SMILES: COc1ccc(cc1)n1cc(c(n1)c1ccccc1Cl)CNCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H22ClN3O3/c1-30-20-9-7-19(8-10-20)29-15-18(25(28-29)21-4-2-3-5-22(21)26)14-27-13-17-6-11-23-24(12-17)32-16-31-23/h2-12,15,27H,13-14,16H2,1H3
• InChIKey: FNCOZKXSQXZVSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5298588
• LogD (pH = 7.4): 4.1372795
• Log P: 5.4445686
• Molar Refractivity: 124.0794 cm^3
• Polarizability: 50.017933 Å^3
• Polar Surface Area: 57.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.81
• LOG S: -5.27
• Polar Surface Area: 57.54 Å^2
• Rotatable Bonds: 6