2-(5-{2-phenylimidazo[1,2-a]pyridine-6-carbonyl}-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl)ethan-1-ol

• ChemBase ID: 389622
• Molecular Formular: C21H19N5O2
• Molecular Mass: 373.40786
• Monoisotopic Mass: 373.15387487
• SMILES: c12c(CN(C(=O)c3cn4c(nc(c4)c4ccccc4)cc3)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)c1ccc2n(c1)cc(n2)c1ccccc1
• InChI: InChI=1S/C21H19N5O2/c27-9-8-26-19-14-25(12-17(19)10-22-26)21(28)16-6-7-20-23-18(13-24(20)11-16)15-4-2-1-3-5-15/h1-7,10-11,13,27H,8-9,12,14H2
• InChIKey: AZDOVBQKAAMGTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.394794
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0374748
• LogD (pH = 7.4): 1.2211062
• Log P: 1.2240771
• Molar Refractivity: 117.8128 cm^3
• Polarizability: 40.63831 Å^3
• Polar Surface Area: 75.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.14
• LOG S: -3.35
• Polar Surface Area: 75.66 Å^2
• Rotatable Bonds: 4