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

• ChemBase ID: 324232
• Molecular Formular: C23H26N4O2
• Molecular Mass: 390.47814
• Monoisotopic Mass: 390.20557609
• SMILES: c12c(nn(c1CCN(C2)CCc1ccccc1)Cc1ncccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CCc1ccccc1)CC2)Cc1ccccn1
• InChI: InChI=1S/C23H26N4O2/c1-2-29-23(28)22-20-17-26(14-11-18-8-4-3-5-9-18)15-12-21(20)27(25-22)16-19-10-6-7-13-24-19/h3-10,13H,2,11-12,14-17H2,1H3
• InChIKey: VMTRNQCGKJHVNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3060367
• LogD (pH = 7.4): 2.9299366
• Log P: 3.221233
• Molar Refractivity: 124.5046 cm^3
• Polarizability: 43.308212 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.26
• LOG S: -5.05
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 6