3-(2H-1,3-benzodioxol-5-yl)-1-phenyl-4-(pyrrolidin-1-ylmethyl)-1H-pyrazole

• ChemBase ID: 480434
• Molecular Formular: C21H21N3O2
• Molecular Mass: 347.41034
• Monoisotopic Mass: 347.16337693
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc2c(OCO2)cc1)CN1CCCC1
• Canonical SMILES: c1ccc(cc1)n1cc(c(n1)c1ccc2c(c1)OCO2)CN1CCCC1
• InChI: InChI=1S/C21H21N3O2/c1-2-6-18(7-3-1)24-14-17(13-23-10-4-5-11-23)21(22-24)16-8-9-19-20(12-16)26-15-25-19/h1-3,6-9,12,14H,4-5,10-11,13,15H2
• InChIKey: DILXXPPGOXTRJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-1-phenyl-4-(pyrrolidin-1-ylmethyl)-1H-pyrazole
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-1-phenyl-4-(pyrrolidin-1-ylmethyl)pyrazole
• Synonyms: 3-(1,3-benzodioxol-5-yl)-1-phenyl-4-(1-pyrrolidinylmethyl)-1H-pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8892639
• LogD (pH = 7.4): 2.5067186
• Log P: 4.0625677
• Molar Refractivity: 101.0345 cm^3
• Polarizability: 40.865536 Å^3
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.05
• LOG S: -3.68
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 4