3-ethyl-1-[1-(3-fluorophenyl)-4-(morpholin-4-yl)-1H-indazol-3-yl]urea

• ChemBase ID: 862034
• Molecular Formular: C20H22FN5O2
• Molecular Mass: 383.4193832
• Monoisotopic Mass: 383.17575319
• SMILES: c1(nn(c2c1c(N1CCOCC1)ccc2)c1cc(F)ccc1)NC(=O)NCC
• Canonical SMILES: CCNC(=O)Nc1nn(c2c1c(ccc2)N1CCOCC1)c1cccc(c1)F
• InChI: InChI=1S/C20H22FN5O2/c1-2-22-20(27)23-19-18-16(25-9-11-28-12-10-25)7-4-8-17(18)26(24-19)15-6-3-5-14(21)13-15/h3-8,13H,2,9-12H2,1H3,(H2,22,23,24,27)
• InChIKey: HCKYUUGGUFTWDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-1-[1-(3-fluorophenyl)-4-(morpholin-4-yl)-1H-indazol-3-yl]urea
• IUPAC Traditional name: 3-ethyl-1-[1-(3-fluorophenyl)-4-(morpholin-4-yl)indazol-3-yl]urea
• Synonyms: N-ethyl-N'-[1-(3-fluorophenyl)-4-morpholin-4-yl-1H-indazol-3-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.152166
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.189289
• LogD (pH = 7.4): 3.189221
• Log P: 3.1892939
• Molar Refractivity: 107.9654 cm^3
• Polarizability: 40.887733 Å^3
• Polar Surface Area: 71.42 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: 2.61
• LOG S: -4.22
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 4