{2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl}(4,4,4-trifluorobutan-2-yl)amine

• ChemBase编号: 369326
• 分子式: C14H16F3N3S
• 平均质量: 315.3571496
• 单一同位素质量: 315.10170319
• SMILES: c1(nc(cs1)CCNC(CC(F)(F)F)C)c1cnccc1
• Canonical SMILES: CC(CC(F)(F)F)NCCc1csc(n1)c1cccnc1
• InChI: InChI=1S/C14H16F3N3S/c1-10(7-14(15,16)17)19-6-4-12-9-21-13(20-12)11-3-2-5-18-8-11/h2-3,5,8-10,19H,4,6-7H2,1H3
• InChIKey: IHHXUHDMBKMFQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl}(4,4,4-trifluorobutan-2-yl)amine
• IUPAC传统名: {2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl}(4,4,4-trifluorobutan-2-yl)amine
• 别名: 4,4,4-trifluoro-N-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]butan-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4138908
• LogD (pH = 7.4): 1.1873984
• Log P: 2.6668737
• 摩尔折射率: 85.957 cm^3
• 极化性: 29.20578 Å^3
• 极化表面积: 37.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.39
• LOG S: -1.68
• 极化表面积: 37.81 Å^2
• 可自由旋转的化学键: 6