1-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethan-1-one

• ChemBase编号: 453692
• 分子式: C13H18N6O2S2
• 平均质量: 354.45102
• 单一同位素质量: 354.09326585
• SMILES: n1c(noc1C)CN1CCN(C(=O)CSc2sc(nn2)C)CC1
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)C(=O)CSc1nnc(s1)C
• InChI: InChI=1S/C13H18N6O2S2/c1-9-14-11(17-21-9)7-18-3-5-19(6-4-18)12(20)8-22-13-16-15-10(2)23-13/h3-8H2,1-2H3
• InChIKey: UFUTYAMRMQVZIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
• 别名: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-{[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetyl}piperazine

理论计算性质

JChem

• Acid pKa: 18.733103
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.045842405
• LogD (pH = 7.4): -0.033299994
• Log P: -0.03313772
• 摩尔折射率: 91.1401 cm^3
• 极化性: 33.60344 Å^3
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.18
• LOG S: -2.94
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 5