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

• ChemBase编号: 577746
• 分子式: C10H10F3N7OS
• 平均质量: 333.2929096
• 单一同位素质量: 333.06196364
• SMILES: c1(sc(nn1)N1CCN(C(=O)c2[nH]nnc2)CC1)C(F)(F)F
• Canonical SMILES: O=C(c1cnn[nH]1)N1CCN(CC1)c1nnc(s1)C(F)(F)F
• InChI: InChI=1S/C10H10F3N7OS/c11-10(12,13)8-16-17-9(22-8)20-3-1-19(2-4-20)7(21)6-5-14-18-15-6/h5H,1-4H2,(H,14,15,18)
• InChIKey: STVNHQBPGNGJKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.1301546
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.47852245
• LogD (pH = 7.4): -0.5622038
• Log P: 0.56747675
• 摩尔折射率: 73.6557 cm^3
• 极化性: 25.11751 Å^3
• 极化表面积: 90.9 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: 5
• 质子供体: 1
• Log P: -1.07
• LOG S: -2.02
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 3