ethyl 5-[3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]-1-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase ID: 417935
• Molecular Formular: C27H28N4O4
• Molecular Mass: 472.53562
• Monoisotopic Mass: 472.2110554
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1cc(C#CC(O)(C)C)ccc1)Cc1ncccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1cccc(c1)C#CC(O)(C)C)Cc1ccccn1
• InChI: InChI=1S/C27H28N4O4/c1-4-35-26(33)24-22-18-30(15-12-23(22)31(29-24)17-21-10-5-6-14-28-21)25(32)20-9-7-8-19(16-20)11-13-27(2,3)34/h5-10,14,16,34H,4,12,15,17-18H2,1-3H3
• InChIKey: HXKYSNSNBAKZFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-[3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]-1-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 5-[3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]-1-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• Synonyms: ethyl 5-[3-(3-hydroxy-3-methyl-1-butyn-1-yl)benzoyl]-1-(2-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.712739
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6398747
• LogD (pH = 7.4): 2.6921015
• Log P: 2.6928134
• Molar Refractivity: 141.5835 cm^3
• Polarizability: 49.820175 Å^3
• Polar Surface Area: 97.55 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.65
• LOG S: -7.77
• Polar Surface Area: 97.55 Å^2
• Rotatable Bonds: 6