5-(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)-1,3-dimethyl-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase ID: 450242
• Molecular Formular: C16H18N4O
• Molecular Mass: 282.34032
• Monoisotopic Mass: 282.14806122
• SMILES: c12c([nH]c(n1)c1cc3c(OC(C3)(C)C)cc1)c(nn2C)C
• Canonical SMILES: Cc1nn(c2c1[nH]c(n2)c1ccc2c(c1)CC(O2)(C)C)C
• InChI: InChI=1S/C16H18N4O/c1-9-13-15(20(4)19-9)18-14(17-13)10-5-6-12-11(7-10)8-16(2,3)21-12/h5-7H,8H2,1-4H3,(H,17,18)
• InChIKey: YJEPHNIHZJACNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)-1,3-dimethyl-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC Traditional name: 5-(2,2-dimethyl-3H-1-benzofuran-5-yl)-1,3-dimethyl-4H-pyrazolo[3,4-d]imidazole
• Synonyms: 5-(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)-1,3-dimethyl-1,4-dihydroimidazo[4,5-c]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.265207
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3954666
• LogD (pH = 7.4): 2.42822
• Log P: 2.4338863
• Molar Refractivity: 102.5969 cm^3
• Polarizability: 31.809555 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.97
• LOG S: -4.65
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 1