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

• ChemBase ID: 842336
• Molecular Formular: C23H25N3O4
• Molecular Mass: 407.4623
• Monoisotopic Mass: 407.1845063
• SMILES: c12c(nn(c1CCN(C(=O)c1c3c(ccc1)cccc3)C2)CCOC)C(=O)OCC
• Canonical SMILES: COCCn1nc(c2c1CCN(C2)C(=O)c1cccc2c1cccc2)C(=O)OCC
• InChI: InChI=1S/C23H25N3O4/c1-3-30-23(28)21-19-15-25(12-11-20(19)26(24-21)13-14-29-2)22(27)18-10-6-8-16-7-4-5-9-17(16)18/h4-10H,3,11-15H2,1-2H3
• InChIKey: COLQCGJVFMQCPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(2-methoxyethyl)-5-(naphthalene-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 1-(2-methoxyethyl)-5-(naphthalene-1-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• Synonyms: ethyl 1-(2-methoxyethyl)-5-(1-naphthoyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 0
• Log P: 2.96
• LOG S: -5.03
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6

JChem

• LogD (pH = 5.5): 2.643396
• LogD (pH = 7.4): 2.6433961
• Log P: 2.6433961
• Molar Refractivity: 125.6389 cm^3
• Polarizability: 44.268932 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0