ethyl 5-(dimethyl-1,3-thiazole-5-carbonyl)-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase ID: 640798
• Molecular Formular: C24H28N4O3S
• Molecular Mass: 452.56912
• Monoisotopic Mass: 452.18821178
• SMILES: c12c(nn(c1CCN(C(=O)c1c(nc(s1)C)C)C2)CCCc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1sc(nc1C)C)CCCc1ccccc1
• InChI: InChI=1S/C24H28N4O3S/c1-4-31-24(30)21-19-15-27(23(29)22-16(2)25-17(3)32-22)14-12-20(19)28(26-21)13-8-11-18-9-6-5-7-10-18/h5-7,9-10H,4,8,11-15H2,1-3H3
• InChIKey: YYEQYXKNPBQXGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(dimethyl-1,3-thiazole-5-carbonyl)-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 5-(dimethyl-1,3-thiazole-5-carbonyl)-1-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• Synonyms: ethyl 5-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-1-(3-phenylpropyl)-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): 3.2041762
• LogD (pH = 7.4): 3.2042637
• Log P: 3.2042649
• Molar Refractivity: 136.1385 cm^3
• Polarizability: 46.93746 Å^3
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.29
• LOG S: -6.78
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 6