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

• ChemBase ID: 589453
• Molecular Formular: C26H29N5O2
• Molecular Mass: 443.54076
• Monoisotopic Mass: 443.23212519
• SMILES: c12c(nn(c1CCN(C2)Cc1nc2c([nH]1)cccc2)CCCc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1nc2c([nH]1)cccc2)CCCc1ccccc1
• InChI: InChI=1S/C26H29N5O2/c1-2-33-26(32)25-20-17-30(18-24-27-21-12-6-7-13-22(21)28-24)16-14-23(20)31(29-25)15-8-11-19-9-4-3-5-10-19/h3-7,9-10,12-13H,2,8,11,14-18H2,1H3,(H,27,28)
• InChIKey: RYLAGWYXHMHDEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(1H-1,3-benzodiazol-2-ylmethyl)-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 5-(1H-1,3-benzodiazol-2-ylmethyl)-1-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• Synonyms: ethyl 5-(1H-benzimidazol-2-ylmethyl)-1-(3-phenylpropyl)-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): 3.9331858
• LogD (pH = 7.4): 4.1575904
• Log P: 4.161427
• Molar Refractivity: 140.0222 cm^3
• Polarizability: 50.37532 Å^3
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.71
• LOG S: -6.41
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 7