4-methyl-N-[6-(propan-2-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]piperazine-1-carboxamide

• ChemBase ID: 533000
• Molecular Formular: C18H24F3N5O2
• Molecular Mass: 399.4106696
• Monoisotopic Mass: 399.18820969
• SMILES: c1(nn(c2c1ccc(c2)OC(C)C)CC(F)(F)F)NC(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)Nc1nn(c2c1ccc(c2)OC(C)C)CC(F)(F)F
• InChI: InChI=1S/C18H24F3N5O2/c1-12(2)28-13-4-5-14-15(10-13)26(11-18(19,20)21)23-16(14)22-17(27)25-8-6-24(3)7-9-25/h4-5,10,12H,6-9,11H2,1-3H3,(H,22,23,27)
• InChIKey: GKDNZQSWSOMSMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-[6-(propan-2-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]piperazine-1-carboxamide
• IUPAC Traditional name: N-[6-isopropoxy-1-(2,2,2-trifluoroethyl)indazol-3-yl]-4-methylpiperazine-1-carboxamide
• Synonyms: N-[6-isopropoxy-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]-4-methylpiperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.156112
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3537921
• LogD (pH = 7.4): 2.6602938
• Log P: 2.7838857
• Molar Refractivity: 112.0665 cm^3
• Polarizability: 37.869057 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.96
• LOG S: -4.64
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 5