1-benzyl-5-(2,4,5-trimethoxyphenyl)-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase ID: 753178
• Molecular Formular: C20H20N4O3
• Molecular Mass: 364.3978
• Monoisotopic Mass: 364.15354052
• SMILES: c12nc(c3c(cc(c(c3)OC)OC)OC)[nH]c1cnn2Cc1ccccc1
• Canonical SMILES: COc1cc(OC)c(cc1c1[nH]c2c(n1)n(nc2)Cc1ccccc1)OC
• InChI: InChI=1S/C20H20N4O3/c1-25-16-10-18(27-3)17(26-2)9-14(16)19-22-15-11-21-24(20(15)23-19)12-13-7-5-4-6-8-13/h4-11H,12H2,1-3H3,(H,22,23)
• InChIKey: NNGWJTOOXZSIBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.002408
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9596324
• LogD (pH = 7.4): 2.9650276
• Log P: 2.9746065
• Molar Refractivity: 123.1778 cm^3
• Polarizability: 39.963448 Å^3
• Polar Surface Area: 74.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.49
• LOG S: -4.84
• Polar Surface Area: 74.19 Å^2
• Rotatable Bonds: 6