ethyl 1-(2-hydroxyethyl)-5-[3-(5-methylfuran-2-yl)butyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase ID: 644976
• Molecular Formular: C20H29N3O4
• Molecular Mass: 375.46196
• Monoisotopic Mass: 375.21580642
• SMILES: c12c(nn(c1CCN(C2)CCC(c1oc(cc1)C)C)CCO)C(=O)OCC
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)CCC(c1ccc(o1)C)C)C(=O)OCC
• InChI: InChI=1S/C20H29N3O4/c1-4-26-20(25)19-16-13-22(10-8-17(16)23(21-19)11-12-24)9-7-14(2)18-6-5-15(3)27-18/h5-6,14,24H,4,7-13H2,1-3H3
• InChIKey: SJKHWKOJORNBKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(2-hydroxyethyl)-5-[3-(5-methylfuran-2-yl)butyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 1-(2-hydroxyethyl)-5-[3-(5-methylfuran-2-yl)butyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• Synonyms: ethyl 1-(2-hydroxyethyl)-5-[3-(5-methyl-2-furyl)butyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.388367
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.26342103
• LogD (pH = 7.4): 1.6842159
• Log P: 1.8563004
• Molar Refractivity: 115.6306 cm^3
• Polarizability: 39.41875 Å^3
• Polar Surface Area: 80.73 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.9
• LOG S: -4.65
• Polar Surface Area: 80.73 Å^2
• Rotatable Bonds: 7