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

• ChemBase ID: 390112
• Molecular Formular: C24H24N6O3
• Molecular Mass: 444.48576
• Monoisotopic Mass: 444.19098866
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cn1nc2c(n1)cccc2)Cc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)Cn1nc2c(n1)cccc2)Cc1ccccc1
• InChI: InChI=1S/C24H24N6O3/c1-2-33-24(32)23-18-15-28(22(31)16-30-25-19-10-6-7-11-20(19)26-30)13-12-21(18)29(27-23)14-17-8-4-3-5-9-17/h3-11H,2,12-16H2,1H3
• InChIKey: CLWZZVHLUTULDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-[2-(2H-1,2,3-benzotriazol-2-yl)acetyl]-1-benzyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 5-[2-(1,2,3-benzotriazol-2-yl)acetyl]-1-benzyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• Synonyms: ethyl 5-(2H-1,2,3-benzotriazol-2-ylacetyl)-1-benzyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7591052
• LogD (pH = 7.4): 2.7591057
• Log P: 2.7591057
• Molar Refractivity: 145.1244 cm^3
• Polarizability: 47.482662 Å^3
• Polar Surface Area: 95.14 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: 3.19
• LOG S: -5.2
• Polar Surface Area: 95.14 Å^2
• Rotatable Bonds: 5