1-[(2-methyl-1H-imidazol-4-yl)methyl]-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine

• ChemBase编号: 746644
• 分子式: C12H15F3N6S
• 平均质量: 332.3479096
• 单一同位素质量: 332.10310017
• SMILES: c1(sc(nn1)N1CCN(Cc2nc([nH]c2)C)CC1)C(F)(F)F
• Canonical SMILES: Cc1[nH]cc(n1)CN1CCN(CC1)c1nnc(s1)C(F)(F)F
• InChI: InChI=1S/C12H15F3N6S/c1-8-16-6-9(17-8)7-20-2-4-21(5-3-20)11-19-18-10(22-11)12(13,14)15/h6H,2-5,7H2,1H3,(H,16,17)
• InChIKey: CBEZTSJVIHKFBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.442592
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.25355804
• LogD (pH = 7.4): 1.3510867
• Log P: 1.4536384
• 摩尔折射率: 78.278 cm^3
• 极化性: 27.911098 Å^3
• 极化表面积: 60.94 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: 1
• Log P: 0.46
• LOG S: -1.0
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 3