2-(furan-2-yl)-2-oxo-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide

• ChemBase ID: 419959
• Molecular Formular: C18H16N4O3
• Molecular Mass: 336.34464
• Monoisotopic Mass: 336.12224039
• SMILES: c12c(n(nc1)c1ncccc1)CCCC2NC(=O)C(=O)c1occc1
• Canonical SMILES: O=C(C(=O)c1ccco1)NC1CCCc2c1cnn2c1ccccn1
• InChI: InChI=1S/C18H16N4O3/c23-17(15-7-4-10-25-15)18(24)21-13-5-3-6-14-12(13)11-20-22(14)16-8-1-2-9-19-16/h1-2,4,7-11,13H,3,5-6H2,(H,21,24)
• InChIKey: VWHPGDNYLGIHKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-yl)-2-oxo-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide
• IUPAC Traditional name: 2-(furan-2-yl)-2-oxo-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-yl]acetamide
• Synonyms: 2-(2-furyl)-2-oxo-N-[1-(2-pyridinyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.34106
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9073142
• LogD (pH = 7.4): 1.9073853
• Log P: 1.9074309
• Molar Refractivity: 90.7097 cm^3
• Polarizability: 33.84273 Å^3
• Polar Surface Area: 90.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.0
• LOG S: -4.3
• Polar Surface Area: 90.02 Å^2
• Rotatable Bonds: 4