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

• ChemBase ID: 345418
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: n1n(cc(c1c1cc2c(OCO2)cc1)CNCC1OCCC1)c1ccccc1
• Canonical SMILES: C1COC(C1)CNCc1cn(nc1c1ccc2c(c1)OCO2)c1ccccc1
• InChI: InChI=1S/C22H23N3O3/c1-2-5-18(6-3-1)25-14-17(12-23-13-19-7-4-10-26-19)22(24-25)16-8-9-20-21(11-16)28-15-27-20/h1-3,5-6,8-9,11,14,19,23H,4,7,10,12-13,15H2
• InChIKey: GSVXUZQBQMKSIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(2H-1,3-benzodioxol-5-yl)-1-phenyl-1H-pyrazol-4-yl]methyl}(oxolan-2-ylmethyl)amine
• IUPAC Traditional name: {[3-(2H-1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl}(oxolan-2-ylmethyl)amine
• Synonyms: 1-[3-(1,3-benzodioxol-5-yl)-1-phenyl-1H-pyrazol-4-yl]-N-(tetrahydro-2-furanylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5988712
• LogD (pH = 7.4): 1.9664652
• Log P: 3.6923113
• Molar Refractivity: 106.4535 cm^3
• Polarizability: 43.373142 Å^3
• Polar Surface Area: 57.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.57
• LOG S: -4.2
• Polar Surface Area: 57.54 Å^2
• Rotatable Bonds: 6