ethyl 5-(2-methyl-1,3-thiazole-4-carbonyl)-1-(pyridin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase ID: 464492
• Molecular Formular: C20H21N5O3S
• Molecular Mass: 411.47744
• Monoisotopic Mass: 411.13651056
• SMILES: c12c(nn(c1CCN(C(=O)c1nc(sc1)C)C2)Cc1ccncc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1csc(n1)C)Cc1ccncc1
• InChI: InChI=1S/C20H21N5O3S/c1-3-28-20(27)18-15-11-24(19(26)16-12-29-13(2)22-16)9-6-17(15)25(23-18)10-14-4-7-21-8-5-14/h4-5,7-8,12H,3,6,9-11H2,1-2H3
• InChIKey: DFBCAZBGASXNAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(2-methyl-1,3-thiazole-4-carbonyl)-1-(pyridin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 5-(2-methyl-1,3-thiazole-4-carbonyl)-1-(pyridin-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• Synonyms: ethyl 5-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-1-(4-pyridinylmethyl)-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): 1.2051489
• LogD (pH = 7.4): 1.3726362
• Log P: 1.3754034
• Molar Refractivity: 119.878 cm^3
• Polarizability: 40.719837 Å^3
• Polar Surface Area: 90.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.58
• LOG S: -4.33
• Polar Surface Area: 90.21 Å^2
• Rotatable Bonds: 4