1-(2-ethoxyethyl)-5-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 778861
• Molecular Formular: C18H21N5O3
• Molecular Mass: 355.39104
• Monoisotopic Mass: 355.16443956
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)N1Cc3c(n[nH]c3)CC1)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)N1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C18H21N5O3/c1-2-26-8-7-23-16-4-3-12(9-15(16)20-18(23)25)17(24)22-6-5-14-13(11-22)10-19-21-14/h3-4,9-10H,2,5-8,11H2,1H3,(H,19,21)(H,20,25)
• InChIKey: SBUSCTBWSHLAFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-ethoxyethyl)-5-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1-(2-ethoxyethyl)-5-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-3H-1,3-benzodiazol-2-one
• Synonyms: 1-(2-ethoxyethyl)-5-(2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-ylcarbonyl)-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.692853
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8965483
• LogD (pH = 7.4): 0.8965999
• Log P: 0.89660263
• Molar Refractivity: 98.8064 cm^3
• Polarizability: 35.89817 Å^3
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.05
• LOG S: -3.27
• Polar Surface Area: 96.01 Å^2
• Rotatable Bonds: 5