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

• ChemBase ID: 736029
• Molecular Formular: C15H14ClN5O2
• Molecular Mass: 331.75696
• Monoisotopic Mass: 331.08360239
• SMILES: c1(nc2n(c1)cc(cc2)Cl)C(=O)N1Cc2c(C1)cnn2CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)c1nc2n(c1)cc(cc2)Cl
• InChI: InChI=1S/C15H14ClN5O2/c16-11-1-2-14-18-12(8-19(14)7-11)15(23)20-6-10-5-17-21(3-4-22)13(10)9-20/h1-2,5,7-8,22H,3-4,6,9H2
• InChIKey: KAFXPWIZNQSGSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl)ethan-1-ol
• IUPAC Traditional name: 2-(5-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl)ethanol
• Synonyms: 2-[5-[(6-chloroimidazo[1,2-a]pyridin-2-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): 0.1766423
• LogD (pH = 7.4): 0.18084261
• Log P: 0.18089645
• Molar Refractivity: 97.4814 cm^3
• Polarizability: 31.680626 Å^3
• Polar Surface Area: 75.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.67
• LOG S: -2.36
• Polar Surface Area: 75.66 Å^2
• Rotatable Bonds: 3