ethyl 1-(pyridin-4-ylmethyl)-5-[2-(1,3-thiazol-4-yl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase ID: 485098
• Molecular Formular: C20H21N5O3S
• Molecular Mass: 411.47744
• Monoisotopic Mass: 411.13651056
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cc1ncsc1)Cc1ccncc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)Cc1cscn1)Cc1ccncc1
• InChI: InChI=1S/C20H21N5O3S/c1-2-28-20(27)19-16-11-24(18(26)9-15-12-29-13-22-15)8-5-17(16)25(23-19)10-14-3-6-21-7-4-14/h3-4,6-7,12-13H,2,5,8-11H2,1H3
• InChIKey: NVXXOBGYJZPYKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(pyridin-4-ylmethyl)-5-[2-(1,3-thiazol-4-yl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 1-(pyridin-4-ylmethyl)-5-[2-(1,3-thiazol-4-yl)acetyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• Synonyms: ethyl 1-(4-pyridinylmethyl)-5-(1,3-thiazol-4-ylacetyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0620532
• LogD (pH = 7.4): 1.2297343
• Log P: 1.232504
• Molar Refractivity: 119.4887 cm^3
• Polarizability: 40.99056 Å^3
• Polar Surface Area: 90.21 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.0
• LOG S: -3.87
• Polar Surface Area: 90.21 Å^2
• Rotatable Bonds: 5