2-chloro-1-[(7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3,3a,4,5,6,7-hexahydro-2H-indazol-2-yl]ethan-1-one

• ChemBase ID: 229311
• Molecular Formular: C18H17ClN2O3
• Molecular Mass: 344.79218
• Monoisotopic Mass: 344.09277009
• SMILES: N1(N=C2C(C1c1occc1)CCC/C/2=C\c1occc1)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1N=C2C(C1c1ccco1)CCC/C/2=C\c1ccco1
• InChI: InChI=1S/C18H17ClN2O3/c19-11-16(22)21-18(15-7-3-9-24-15)14-6-1-4-12(17(14)20-21)10-13-5-2-8-23-13/h2-3,5,7-10,14,18H,1,4,6,11H2/b12-10+
• InChIKey: SYSPYOPJPIGDEF-ZRDIBKRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[(7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3,3a,4,5,6,7-hexahydro-2H-indazol-2-yl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-[(7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
• Synonyms: 2-Chloro-1-(3-furan-2-yl-7-furan-2-ylmethylene-3,3a,4,5,6,7-hexahydro-indazol-2-yl)-ethanone

Database IDs

• MDL Number: MFCD01627416
• PubChem SID: 164285221
• PubChem CID: 6519141

CALCULATED PROPERTIES

• Acid pKa: 17.90387
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4123962
• LogD (pH = 7.4): 3.4123986
• Log P: 3.4123986
• Molar Refractivity: 90.1192 cm^3
• Polarizability: 34.2525 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.483

Product Information

• Purity: 95%