N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(methylamino)acetamide

• ChemBase ID: 402190
• Molecular Formular: C16H18F2N4O
• Molecular Mass: 320.3371264
• Monoisotopic Mass: 320.14486766
• SMILES: n1(c2c(cn1)C(NC(=O)CNC)CCC2)c1cc(cc(c1)F)F
• Canonical SMILES: CNCC(=O)NC1CCCc2c1cnn2c1cc(F)cc(c1)F
• InChI: InChI=1S/C16H18F2N4O/c1-19-9-16(23)21-14-3-2-4-15-13(14)8-20-22(15)12-6-10(17)5-11(18)7-12/h5-8,14,19H,2-4,9H2,1H3,(H,21,23)
• InChIKey: LCLNXCGFHYTDPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(methylamino)acetamide
• IUPAC Traditional name: N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(methylamino)acetamide
• Synonyms: N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(methylamino)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.499893
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4203655
• LogD (pH = 7.4): 0.13659716
• Log P: 1.5504204
• Molar Refractivity: 83.1173 cm^3
• Polarizability: 31.593174 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.15
• LOG S: -3.37
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 4