2-{2-[1-phenyl-3-(propan-2-yl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]phenoxy}acetamide

• ChemBase ID: 837748
• Molecular Formular: C21H21N5O2
• Molecular Mass: 375.42374
• Monoisotopic Mass: 375.16952494
• SMILES: c12c(c(nn2c2ccccc2)C(C)C)[nH]c(n1)c1c(OCC(=O)N)cccc1
• Canonical SMILES: NC(=O)COc1ccccc1c1[nH]c2c(n1)n(nc2C(C)C)c1ccccc1
• InChI: InChI=1S/C21H21N5O2/c1-13(2)18-19-21(26(25-18)14-8-4-3-5-9-14)24-20(23-19)15-10-6-7-11-16(15)28-12-17(22)27/h3-11,13H,12H2,1-2H3,(H2,22,27)(H,23,24)
• InChIKey: AUAVWOYMZLIBHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[1-phenyl-3-(propan-2-yl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]phenoxy}acetamide
• IUPAC Traditional name: 2-(2-{3-isopropyl-1-phenyl-4H-pyrazolo[3,4-d]imidazol-5-yl}phenoxy)acetamide
• Synonyms: 2-[2-(3-isopropyl-1-phenyl-1,4-dihydroimidazo[4,5-c]pyrazol-5-yl)phenoxy]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.705058
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2602398
• LogD (pH = 7.4): 3.2508838
• Log P: 3.2693672
• Molar Refractivity: 116.7968 cm^3
• Polarizability: 42.34895 Å^3
• Polar Surface Area: 98.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.6
• LOG S: -5.01
• Polar Surface Area: 98.82 Å^2
• Rotatable Bonds: 6