4-methyl-2-(propan-2-yl)-5-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]-1,3-thiazole

• ChemBase ID: 774805
• Molecular Formular: C13H17F3N2OS
• Molecular Mass: 306.3470896
• Monoisotopic Mass: 306.10136883
• SMILES: c1(C(=O)N2C(C(F)(F)F)CCC2)sc(nc1C)C(C)C
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)N1CCCC1C(F)(F)F
• InChI: InChI=1S/C13H17F3N2OS/c1-7(2)11-17-8(3)10(20-11)12(19)18-6-4-5-9(18)13(14,15)16/h7,9H,4-6H2,1-3H3
• InChIKey: NGFNMQMDSWZIHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-(propan-2-yl)-5-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]-1,3-thiazole
• IUPAC Traditional name: 2-isopropyl-4-methyl-5-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]-1,3-thiazole
• Synonyms: 2-isopropyl-4-methyl-5-{[2-(trifluoromethyl)-1-pyrrolidinyl]carbonyl}-1,3-thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9810343
• LogD (pH = 7.4): 2.9810874
• Log P: 2.9810882
• Molar Refractivity: 70.8172 cm^3
• Polarizability: 26.09918 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.59
• LOG S: -2.79
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3