4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide

• ChemBase编号: 443353
• 分子式: C12H14F3N7O2S
• 平均质量: 377.3454696
• 单一同位素质量: 377.08817838
• SMILES: c1(sc(NC(=O)N2CCN(Cc3nc(on3)C)CC2)nn1)C(F)(F)F
• Canonical SMILES: O=C(N1CCN(CC1)Cc1noc(n1)C)Nc1nnc(s1)C(F)(F)F
• InChI: InChI=1S/C12H14F3N7O2S/c1-7-16-8(20-24-7)6-21-2-4-22(5-3-21)11(23)17-10-19-18-9(25-10)12(13,14)15/h2-6H2,1H3,(H,17,19,23)
• InChIKey: CWWGRUPVEMKUIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.166988
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0287395
• LogD (pH = 7.4): 1.0445962
• Log P: 1.0455278
• 摩尔折射率: 84.8767 cm^3
• 极化性: 29.59413 Å^3
• 极化表面积: 100.28 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: 7
• 质子供体: 1
• Log P: 0.42
• LOG S: -2.31
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 3