2-{5-[3-(1H-imidazol-2-yl)benzoyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl}ethan-1-ol

• ChemBase ID: 488496
• Molecular Formular: C17H17N5O2
• Molecular Mass: 323.34918
• Monoisotopic Mass: 323.13822481
• SMILES: c12c(CN(C(=O)c3cc(c4ncc[nH]4)ccc3)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)c1cccc(c1)c1[nH]ccn1
• InChI: InChI=1S/C17H17N5O2/c23-7-6-22-15-11-21(10-14(15)9-20-22)17(24)13-3-1-2-12(8-13)16-18-4-5-19-16/h1-5,8-9,23H,6-7,10-11H2,(H,18,19)
• InChIKey: POMZGRWYGCQROY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[3-(1H-imidazol-2-yl)benzoyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl}ethan-1-ol
• IUPAC Traditional name: 2-{5-[3-(1H-imidazol-2-yl)benzoyl]-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl}ethanol
• Synonyms: 2-[5-[3-(1H-imidazol-2-yl)benzoyl]-5,6-dihydropyrrolo[3,4-c]pyrazol-1(4H)-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.62331
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.3533437
• LogD (pH = 7.4): 0.2824966
• Log P: 0.31099805
• Molar Refractivity: 111.2266 cm^3
• Polarizability: 33.8209 Å^3
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.92
• LOG S: -2.08
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 4