6-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-2-(2-hydroxyethyl)-1H,2H,3H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-3-one

• ChemBase ID: 359554
• Molecular Formular: C16H16ClN5O3
• Molecular Mass: 361.78294
• Monoisotopic Mass: 361.09416708
• SMILES: c1(nc2n(c1)cc(cc2)Cl)C(=O)N1Cc2c(c(=O)n([nH]2)CCO)CC1
• Canonical SMILES: OCCn1[nH]c2c(c1=O)CCN(C2)C(=O)c1cn2c(n1)ccc(c2)Cl
• InChI: InChI=1S/C16H16ClN5O3/c17-10-1-2-14-18-13(9-21(14)7-10)16(25)20-4-3-11-12(8-20)19-22(5-6-23)15(11)24/h1-2,7,9,19,23H,3-6,8H2
• InChIKey: UOZZZFZDJKRHGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-2-(2-hydroxyethyl)-1H,2H,3H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-3-one
• IUPAC Traditional name: 6-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-2-(2-hydroxyethyl)-1H,4H,5H,7H-pyrazolo[3,4-c]pyridin-3-one
• Synonyms: 6-[(6-chloroimidazo[1,2-a]pyridin-2-yl)carbonyl]-2-(2-hydroxyethyl)-1,2,4,5,6,7-hexahydro-3H-pyrazolo[3,4-c]pyridin-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.523904
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6342727
• LogD (pH = 7.4): -0.63011444
• Log P: -0.63006115
• Molar Refractivity: 103.7986 cm^3
• Polarizability: 34.1478 Å^3
• Polar Surface Area: 90.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.06
• LOG S: -3.1
• Polar Surface Area: 95.63 Å^2
• Rotatable Bonds: 3