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

• ChemBase ID: 533849
• Molecular Formular: C20H26N6O2S
• Molecular Mass: 414.52444
• Monoisotopic Mass: 414.1837951
• SMILES: c12c(nn(c1CCN(C2)Cc1cc2c(nsn2)cc1)CCN(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1ccc2c(c1)nsn2)CCN(C)C
• InChI: InChI=1S/C20H26N6O2S/c1-4-28-20(27)19-15-13-25(8-7-18(15)26(21-19)10-9-24(2)3)12-14-5-6-16-17(11-14)23-29-22-16/h5-6,11H,4,7-10,12-13H2,1-3H3
• InChIKey: NHJDFFNEBAKRMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[2-(dimethylamino)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 5-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[2-(dimethylamino)ethyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• Synonyms: ethyl 5-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[2-(dimethylamino)ethyl]-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): -0.9028375
• LogD (pH = 7.4): 1.2395034
• Log P: 2.5065727
• Molar Refractivity: 126.3176 cm^3
• Polarizability: 44.365383 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: 3.13
• LOG S: -2.42
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 5