2-propyl-4-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]-1,3-thiazole

• ChemBase编号: 467769
• 分子式: C12H15F3N2OS
• 平均质量: 292.3205096
• 单一同位素质量: 292.08571877
• SMILES: c1(C(=O)N2C(C(F)(F)F)CCC2)nc(sc1)CCC
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCCC1C(F)(F)F
• InChI: InChI=1S/C12H15F3N2OS/c1-2-4-10-16-8(7-19-10)11(18)17-6-3-5-9(17)12(13,14)15/h7,9H,2-6H2,1H3
• InChIKey: HRNHSLMAVAXCMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-propyl-4-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]-1,3-thiazole
• IUPAC传统名: 2-propyl-4-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]-1,3-thiazole
• 别名: 2-propyl-4-{[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): 3.0047092
• LogD (pH = 7.4): 3.0047114
• Log P: 3.0047114
• 摩尔折射率: 66.0961 cm^3
• 极化性: 24.371492 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.31
• LOG S: -2.45
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4