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

• ChemBase ID: 727126
• Molecular Formular: C14H17F3N6OS
• Molecular Mass: 374.3845896
• Monoisotopic Mass: 374.11366485
• SMILES: c1(nc(cs1)CNC(=O)Nc1cn(nc1)CC(F)(F)F)N1CCCC1
• Canonical SMILES: O=C(Nc1cnn(c1)CC(F)(F)F)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C14H17F3N6OS/c15-14(16,17)9-23-7-10(6-19-23)20-12(24)18-5-11-8-25-13(21-11)22-3-1-2-4-22/h6-8H,1-5,9H2,(H2,18,20,24)
• InChIKey: PBIPMIJUENSMTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.385882
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1464772
• LogD (pH = 7.4): 2.1468246
• Log P: 2.146872
• Molar Refractivity: 99.5896 cm^3
• Polarizability: 31.46746 Å^3
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.1
• LOG S: -2.87
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 6