3-ethyl-1-(1H-indazol-5-yl)-3-(2,2,2-trifluoroethyl)urea

• ChemBase ID: 376229
• Molecular Formular: C12H13F3N4O
• Molecular Mass: 286.2530296
• Monoisotopic Mass: 286.10414572
• SMILES: C(=O)(N(CC(F)(F)F)CC)Nc1cc2c([nH]nc2)cc1
• Canonical SMILES: CCN(C(=O)Nc1ccc2c(c1)cn[nH]2)CC(F)(F)F
• InChI: InChI=1S/C12H13F3N4O/c1-2-19(7-12(13,14)15)11(20)17-9-3-4-10-8(5-9)6-16-18-10/h3-6H,2,7H2,1H3,(H,16,18)(H,17,20)
• InChIKey: GQSDWWDPWBFYRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-1-(1H-indazol-5-yl)-3-(2,2,2-trifluoroethyl)urea
• IUPAC Traditional name: 3-ethyl-1-(1H-indazol-5-yl)-3-(2,2,2-trifluoroethyl)urea
• Synonyms: N-ethyl-N'-1H-indazol-5-yl-N-(2,2,2-trifluoroethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.108955
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9597071
• LogD (pH = 7.4): 1.9597204
• Log P: 1.9597288
• Molar Refractivity: 69.6049 cm^3
• Polarizability: 25.465696 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.42
• LOG S: -3.35
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4