5-(1-benzoxepine-4-carbonyl)-1-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 328163
• Molecular Formular: C20H19N3O4
• Molecular Mass: 365.38256
• Monoisotopic Mass: 365.1375561
• SMILES: c12c(nn(c1CCN(C(=O)C1=Cc3c(OC=C1)cccc3)C2)CC)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)C1=Cc2ccccc2OC=C1)C(=O)O
• InChI: InChI=1S/C20H19N3O4/c1-2-23-16-7-9-22(12-15(16)18(21-23)20(25)26)19(24)14-8-10-27-17-6-4-3-5-13(17)11-14/h3-6,8,10-11H,2,7,9,12H2,1H3,(H,25,26)
• InChIKey: CMPCUVVVHDILRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-benzoxepine-4-carbonyl)-1-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-(1-benzoxepine-4-carbonyl)-1-ethyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• Synonyms: 5-(1-benzoxepin-4-ylcarbonyl)-1-ethyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1324146
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.50462645
• LogD (pH = 7.4): -1.6201255
• Log P: 1.8365837
• Molar Refractivity: 112.3036 cm^3
• Polarizability: 37.444004 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.04
• LOG S: -2.75
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 3