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

• ChemBase ID: 531141
• Molecular Formular: C21H27F2N5O
• Molecular Mass: 403.4687864
• Monoisotopic Mass: 403.21836695
• SMILES: n1(c2c(cn1)C(NC(=O)CN1CCN(CC1)CC)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: CCN1CCN(CC1)CC(=O)NC1CCCc2c1cnn2c1ccc(cc1F)F
• InChI: InChI=1S/C21H27F2N5O/c1-2-26-8-10-27(11-9-26)14-21(29)25-18-4-3-5-19-16(18)13-24-28(19)20-7-6-15(22)12-17(20)23/h6-7,12-13,18H,2-5,8-11,14H2,1H3,(H,25,29)
• InChIKey: JGSIRIBRAQVNPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.813348
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2131413
• LogD (pH = 7.4): 1.5333639
• Log P: 2.1373959
• Molar Refractivity: 109.2107 cm^3
• Polarizability: 41.57007 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.32
• LOG S: -3.18
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 4