2-(4-{1-cyclopentyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}phenoxy)-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase ID: 748289
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: c12nc([nH]c1cnn2C1CCCC1)c1ccc(OCC(=O)N2CCCC2)cc1
• Canonical SMILES: O=C(N1CCCC1)COc1ccc(cc1)c1nc2c([nH]1)cnn2C1CCCC1
• InChI: InChI=1S/C21H25N5O2/c27-19(25-11-3-4-12-25)14-28-17-9-7-15(8-10-17)20-23-18-13-22-26(21(18)24-20)16-5-1-2-6-16/h7-10,13,16H,1-6,11-12,14H2,(H,23,24)
• InChIKey: WQOGYIPYRJUEIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{1-cyclopentyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}phenoxy)-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-(4-{1-cyclopentyl-4H-pyrazolo[3,4-d]imidazol-5-yl}phenoxy)-1-(pyrrolidin-1-yl)ethanone
• Synonyms: 1-cyclopentyl-5-{4-[2-oxo-2-(1-pyrrolidinyl)ethoxy]phenyl}-1,4-dihydroimidazo[4,5-c]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.371606
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4110713
• LogD (pH = 7.4): 2.4398866
• Log P: 2.4443681
• Molar Refractivity: 127.2932 cm^3
• Polarizability: 41.652115 Å^3
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.55
• LOG S: -5.0
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 5