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

• ChemBase ID: 612548
• Molecular Formular: C24H25N5O2
• Molecular Mass: 415.4876
• Monoisotopic Mass: 415.20082507
• SMILES: c12c(nn(c1CCN(C2)Cc1nc2c([nH]1)cccc2)Cc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1nc2c([nH]1)cccc2)Cc1ccccc1
• InChI: InChI=1S/C24H25N5O2/c1-2-31-24(30)23-18-15-28(16-22-25-19-10-6-7-11-20(19)26-22)13-12-21(18)29(27-23)14-17-8-4-3-5-9-17/h3-11H,2,12-16H2,1H3,(H,25,26)
• InChIKey: LVDRDCATTYBTOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(1H-1,3-benzodiazol-2-ylmethyl)-1-benzyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 5-(1H-1,3-benzodiazol-2-ylmethyl)-1-benzyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• Synonyms: ethyl 5-(1H-benzimidazol-2-ylmethyl)-1-benzyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.480139
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1978333
• LogD (pH = 7.4): 3.424315
• Log P: 3.428197
• Molar Refractivity: 130.6662 cm^3
• Polarizability: 46.762756 Å^3
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.0
• LOG S: -5.43
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 5