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

• ChemBase ID: 368874
• Molecular Formular: C21H22N4O3S
• Molecular Mass: 410.48938
• Monoisotopic Mass: 410.14126158
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cc1sccc1)Cc1ccncc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)Cc1cccs1)Cc1ccncc1
• InChI: InChI=1S/C21H22N4O3S/c1-2-28-21(27)20-17-14-24(19(26)12-16-4-3-11-29-16)10-7-18(17)25(23-20)13-15-5-8-22-9-6-15/h3-6,8-9,11H,2,7,10,12-14H2,1H3
• InChIKey: AFKZEWCYRLLHGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9304907
• LogD (pH = 7.4): 2.097975
• Log P: 2.1007423
• Molar Refractivity: 121.5422 cm^3
• Polarizability: 41.835773 Å^3
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.3
• LOG S: -4.72
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 5