ethyl 1-[2-(dimethylamino)ethyl]-5-(quinoxalin-5-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase ID: 522492
• Molecular Formular: C22H28N6O2
• Molecular Mass: 408.49672
• Monoisotopic Mass: 408.22737417
• SMILES: c12c(nn(c1CCN(C2)Cc1c2nccnc2ccc1)CCN(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1cccc2c1nccn2)CCN(C)C
• InChI: InChI=1S/C22H28N6O2/c1-4-30-22(29)21-17-15-27(11-8-19(17)28(25-21)13-12-26(2)3)14-16-6-5-7-18-20(16)24-10-9-23-18/h5-7,9-10H,4,8,11-15H2,1-3H3
• InChIKey: BZAMTLDQXLPVST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[2-(dimethylamino)ethyl]-5-(quinoxalin-5-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 1-[2-(dimethylamino)ethyl]-5-(quinoxalin-5-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• Synonyms: ethyl 1-[2-(dimethylamino)ethyl]-5-(5-quinoxalinylmethyl)-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): -2.3563106
• LogD (pH = 7.4): 0.3760207
• Log P: 1.6887763
• Molar Refractivity: 127.2276 cm^3
• Polarizability: 45.62386 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 2.2
• LOG S: -2.26
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 5