N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-propoxyacetamide

• ChemBase ID: 695413
• Molecular Formular: C18H21F2N3O2
• Molecular Mass: 349.3750464
• Monoisotopic Mass: 349.16018337
• SMILES: n1(c2c(cn1)C(NC(=O)COCCC)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: CCCOCC(=O)NC1CCCc2c1cnn2c1ccc(cc1F)F
• InChI: InChI=1S/C18H21F2N3O2/c1-2-8-25-11-18(24)22-15-4-3-5-16-13(15)10-21-23(16)17-7-6-12(19)9-14(17)20/h6-7,9-10,15H,2-5,8,11H2,1H3,(H,22,24)
• InChIKey: MRQZUNUWLDJLKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-propoxyacetamide
• IUPAC Traditional name: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-propoxyacetamide
• Synonyms: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-propoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.14662
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7471025
• LogD (pH = 7.4): 2.7471707
• Log P: 2.7471786
• Molar Refractivity: 90.709 cm^3
• Polarizability: 34.458652 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.92
• LOG S: -5.09
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 6