ethyl 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-(quinoxaline-5-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase ID: 511539
• Molecular Formular: C24H24N6O3S
• Molecular Mass: 476.55076
• Monoisotopic Mass: 476.16305966
• SMILES: c12c(nn(c1CCN(C(=O)c1c3nccnc3ccc1)C2)CCc1c(ncs1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1cccc2c1nccn2)CCc1scnc1C
• InChI: InChI=1S/C24H24N6O3S/c1-3-33-24(32)22-17-13-29(23(31)16-5-4-6-18-21(16)26-10-9-25-18)11-7-19(17)30(28-22)12-8-20-15(2)27-14-34-20/h4-6,9-10,14H,3,7-8,11-13H2,1-2H3
• InChIKey: STOJZMILJTUPTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-(quinoxaline-5-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-(quinoxaline-5-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• Synonyms: ethyl 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-(5-quinoxalinylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.9611244
• LogD (pH = 7.4): 1.9624472
• Log P: 1.9624641
• Molar Refractivity: 138.5996 cm^3
• Polarizability: 49.042347 Å^3
• Polar Surface Area: 103.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 2.42
• LOG S: -5.67
• Polar Surface Area: 103.1 Å^2
• Rotatable Bonds: 5