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

• ChemBase ID: 711724
• Molecular Formular: C20H21N5O4
• Molecular Mass: 395.41184
• Monoisotopic Mass: 395.15935418
• SMILES: c12c(nn(c1CCN(C(=O)c1nonc1C)C2)Cc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1nonc1C)Cc1ccccc1
• InChI: InChI=1S/C20H21N5O4/c1-3-28-20(27)18-15-12-24(19(26)17-13(2)22-29-23-17)10-9-16(15)25(21-18)11-14-7-5-4-6-8-14/h4-8H,3,9-12H2,1-2H3
• InChIKey: MVCTYRAFOBADOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-benzyl-5-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 1-benzyl-5-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• Synonyms: ethyl 1-benzyl-5-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]-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): 1.5314336
• LogD (pH = 7.4): 1.5314337
• Log P: 1.5314337
• Molar Refractivity: 117.3479 cm^3
• Polarizability: 38.968258 Å^3
• Polar Surface Area: 103.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 2.89
• LOG S: -4.31
• Polar Surface Area: 103.35 Å^2
• Rotatable Bonds: 4