3-[4-(1-{bicyclo[2.2.1]heptan-2-yl}ethyl)-5-sulfanyl-4H-1,2,4-triazol-3-yl]-N,N-diethylbenzene-1-sulfonamide

• ChemBase编号: 230362
• 分子式: C21H30N4O2S2
• 平均质量: 434.6185
• 单一同位素质量: 434.18101822
• SMILES: n1(c(nnc1S)c1cc(S(=O)(=O)N(CC)CC)ccc1)C(C1C2CC(C1)CC2)C
• Canonical SMILES: CCN(S(=O)(=O)c1cccc(c1)c1nnc(n1C(C1CC2CC1CC2)C)S)CC
• InChI: InChI=1S/C21H30N4O2S2/c1-4-24(5-2)29(26,27)18-8-6-7-17(13-18)20-22-23-21(28)25(20)14(3)19-12-15-9-10-16(19)11-15/h6-8,13-16,19H,4-5,9-12H2,1-3H3,(H,23,28)
• InChIKey: ZEZOGAVEVYFGGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(1-{bicyclo[2.2.1]heptan-2-yl}ethyl)-5-sulfanyl-4H-1,2,4-triazol-3-yl]-N,N-diethylbenzene-1-sulfonamide
• IUPAC传统名: 3-[4-(1-{bicyclo[2.2.1]heptan-2-yl}ethyl)-5-sulfanyl-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
• 别名: 3-[4-(1-Bicyclo[2.2.1]hept-2-yl-ethyl)-5-mercapto-4H-[1,2,4]triazol-3-yl]-N,N-diethyl-benzenesulfonamide

登记号

• MDL号: MFCD08273531
• PubChem SID: 164286272
• PubChem CID: 3807576

理论计算性质

• 极化性: 47.274837 Å^3
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 7.6819534
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.881033
• LogD (pH = 7.4): 3.7097054
• Log P: 3.8838284
• 摩尔折射率: 131.0167 cm^3

分子性质

理化性质

• 疏水性(logP): 4.813

产品相关信息

• 纯度: 95%