N-(1-ethyl-1H-1,2,3-triazol-4-yl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide

• ChemBase编号: 609718
• 分子式: C12H15F3N8OS
• 平均质量: 376.3607096
• 单一同位素质量: 376.1041628
• SMILES: c1(sc(nn1)N1CCN(C(=O)Nc2nnn(c2)CC)CC1)C(F)(F)F
• Canonical SMILES: CCn1nnc(c1)NC(=O)N1CCN(CC1)c1nnc(s1)C(F)(F)F
• InChI: InChI=1S/C12H15F3N8OS/c1-2-23-7-8(17-20-23)16-10(24)21-3-5-22(6-4-21)11-19-18-9(25-11)12(13,14)15/h7H,2-6H2,1H3,(H,16,24)
• InChIKey: JWLPYZDORWSMLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.866995
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7759396
• LogD (pH = 7.4): 1.775801
• Log P: 1.7759417
• 摩尔折射率: 98.5176 cm^3
• 极化性: 29.95698 Å^3
• 极化表面积: 92.07 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: 5
• 质子供体: 1
• Log P: -0.68
• LOG S: -2.67
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 4