2-(furan-2-yl)-2-oxo-N-[4-(propan-2-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]acetamide

• ChemBase ID: 398042
• Molecular Formular: C18H16F3N3O4
• Molecular Mass: 395.3325496
• Monoisotopic Mass: 395.10929067
• SMILES: c1(nn(c2c1c(OC(C)C)ccc2)CC(F)(F)F)NC(=O)C(=O)c1occc1
• Canonical SMILES: CC(Oc1cccc2c1c(NC(=O)C(=O)c1ccco1)nn2CC(F)(F)F)C
• InChI: InChI=1S/C18H16F3N3O4/c1-10(2)28-12-6-3-5-11-14(12)16(23-24(11)9-18(19,20)21)22-17(26)15(25)13-7-4-8-27-13/h3-8,10H,9H2,1-2H3,(H,22,23,26)
• InChIKey: MXOPPOQDTZLUEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-yl)-2-oxo-N-[4-(propan-2-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]acetamide
• IUPAC Traditional name: 2-(furan-2-yl)-N-[4-isopropoxy-1-(2,2,2-trifluoroethyl)indazol-3-yl]-2-oxoacetamide
• Synonyms: 2-(2-furyl)-N-[4-isopropoxy-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]-2-oxoacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.355373
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5970318
• LogD (pH = 7.4): 3.5965824
• Log P: 3.5970395
• Molar Refractivity: 105.5492 cm^3
• Polarizability: 35.210136 Å^3
• Polar Surface Area: 86.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.34
• LOG S: -4.93
• Polar Surface Area: 86.36 Å^2
• Rotatable Bonds: 7