1-(2,4-difluorophenyl)-3-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}urea

• ChemBase ID: 362090
• Molecular Formular: C15H16F2N4OS
• Molecular Mass: 338.3755464
• Monoisotopic Mass: 338.10128859
• SMILES: c1(nc(cs1)CNC(=O)Nc1c(cc(cc1)F)F)N1CCCC1
• Canonical SMILES: O=C(Nc1ccc(cc1F)F)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C15H16F2N4OS/c16-10-3-4-13(12(17)7-10)20-14(22)18-8-11-9-23-15(19-11)21-5-1-2-6-21/h3-4,7,9H,1-2,5-6,8H2,(H2,18,20,22)
• InChIKey: HLBBWAFCGLVUSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-difluorophenyl)-3-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}urea
• IUPAC Traditional name: 1-(2,4-difluorophenyl)-3-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}urea
• Synonyms: N-(2,4-difluorophenyl)-N'-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.61158
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0489416
• LogD (pH = 7.4): 3.0492897
• Log P: 3.0493197
• Molar Refractivity: 85.6689 cm^3
• Polarizability: 30.99018 Å^3
• Polar Surface Area: 57.26 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: 1.86
• LOG S: -3.26
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 4