3-(1-{[3-(2H-1,3-benzodioxol-5-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)-4-methyl-1,2,5-oxadiazole

• ChemBase ID: 374575
• Molecular Formular: C25H25N5O3
• Molecular Mass: 443.4977
• Monoisotopic Mass: 443.19573969
• SMILES: c1(c(nn(c1)Cc1ccccc1)c1cc2c(OCO2)cc1)CN1C(c2nonc2C)CCC1
• Canonical SMILES: Cc1nonc1C1CCCN1Cc1cn(nc1c1ccc2c(c1)OCO2)Cc1ccccc1
• InChI: InChI=1S/C25H25N5O3/c1-17-24(28-33-27-17)21-8-5-11-29(21)14-20-15-30(13-18-6-3-2-4-7-18)26-25(20)19-9-10-22-23(12-19)32-16-31-22/h2-4,6-7,9-10,12,15,21H,5,8,11,13-14,16H2,1H3
• InChIKey: IJXHNIGENMBPIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{[3-(2H-1,3-benzodioxol-5-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)-4-methyl-1,2,5-oxadiazole
• IUPAC Traditional name: 3-(1-{[3-(2H-1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl}pyrrolidin-2-yl)-4-methyl-1,2,5-oxadiazole
• Synonyms: 3-(1-{[3-(1,3-benzodioxol-5-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}-2-pyrrolidinyl)-4-methyl-1,2,5-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.1498096
• LogD (pH = 7.4): 3.6485226
• Log P: 3.8671992
• Molar Refractivity: 134.9866 cm^3
• Polarizability: 48.36727 Å^3
• Polar Surface Area: 78.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 3.88
• LOG S: -3.48
• Polar Surface Area: 78.44 Å^2
• Rotatable Bonds: 6