5-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-1-(furan-2-ylmethyl)-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase ID: 719421
• Molecular Formular: C19H18N4O3
• Molecular Mass: 350.37122
• Monoisotopic Mass: 350.13789046
• SMILES: c12nc([nH]c1cnn2Cc1occc1)C(Cc1cc2c(OCO2)cc1)C
• Canonical SMILES: CC(c1[nH]c2c(n1)n(nc2)Cc1ccco1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H18N4O3/c1-12(7-13-4-5-16-17(8-13)26-11-25-16)18-21-15-9-20-23(19(15)22-18)10-14-3-2-6-24-14/h2-6,8-9,12H,7,10-11H2,1H3,(H,21,22)
• InChIKey: GZTYCZZGKXQHCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-1-(furan-2-ylmethyl)-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC Traditional name: 5-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-1-(furan-2-ylmethyl)-4H-pyrazolo[3,4-d]imidazole
• Synonyms: 5-[2-(1,3-benzodioxol-5-yl)-1-methylethyl]-1-(2-furylmethyl)-1,4-dihydroimidazo[4,5-c]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.233532
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8691266
• LogD (pH = 7.4): 3.0477796
• Log P: 3.0512896
• Molar Refractivity: 105.1825 cm^3
• Polarizability: 36.446346 Å^3
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.54
• LOG S: -4.78
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 5