1-(1,3-thiazol-4-ylmethyl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine

• ChemBase编号: 673078
• 分子式: C11H12F3N5S2
• 平均质量: 335.3716896
• 单一同位素质量: 335.04862207
• SMILES: c1(sc(nn1)N1CCN(Cc2ncsc2)CC1)C(F)(F)F
• Canonical SMILES: FC(c1nnc(s1)N1CCN(CC1)Cc1cscn1)(F)F
• InChI: InChI=1S/C11H12F3N5S2/c12-11(13,14)9-16-17-10(21-9)19-3-1-18(2-4-19)5-8-6-20-7-15-8/h6-7H,1-5H2
• InChIKey: MQZLIYWDFPZEHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,3-thiazol-4-ylmethyl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine
• IUPAC传统名: 1-(1,3-thiazol-4-ylmethyl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine
• 别名: 1-(1,3-thiazol-4-ylmethyl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9679531
• LogD (pH = 7.4): 2.1057632
• Log P: 2.1078365
• 摩尔折射率: 76.0909 cm^3
• 极化性: 27.202074 Å^3
• 极化表面积: 45.15 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: 4
• 质子供体: 0
• Log P: 0.57
• LOG S: -1.12
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4