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

• ChemBase编号: 846992
• 分子式: C11H11F3N6OS
• 平均质量: 332.3048496
• 单一同位素质量: 332.06671466
• SMILES: c1(sc(nn1)N1CCN(C(=O)c2c[nH]nc2)CC1)C(F)(F)F
• Canonical SMILES: O=C(c1c[nH]nc1)N1CCN(CC1)c1nnc(s1)C(F)(F)F
• InChI: InChI=1S/C11H11F3N6OS/c12-11(13,14)9-17-18-10(22-9)20-3-1-19(2-4-20)8(21)7-5-15-16-6-7/h5-6H,1-4H2,(H,15,16)
• InChIKey: LAEBNPOURZGLDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.968723
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0283177
• LogD (pH = 7.4): 1.0271891
• Log P: 1.0283514
• 摩尔折射率: 75.4212 cm^3
• 极化性: 25.861673 Å^3
• 极化表面积: 78.01 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: 4
• 质子供体: 1
• Log P: -0.56
• LOG S: -2.45
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3