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

• ChemBase编号: 774805
• 分子式: C13H17F3N2OS
• 平均质量: 306.3470896
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(propan-2-yl)-5-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]-1,3-thiazole
• IUPAC传统名: 2-isopropyl-4-methyl-5-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]-1,3-thiazole
• 别名: 2-isopropyl-4-methyl-5-{[2-(trifluoromethyl)-1-pyrrolidinyl]carbonyl}-1,3-thiazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9810343
• LogD (pH = 7.4): 2.9810874
• Log P: 2.9810882
• 摩尔折射率: 70.8172 cm^3
• 极化性: 26.09918 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.59
• LOG S: -2.79
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3