4-ethyl-3-(1-{2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl}piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 842304
• 分子式: C15H22N6O3S
• 平均质量: 366.43858
• 单一同位素质量: 366.14740959
• SMILES: n1(c(n[nH]c1=O)C1CN(C(=O)CSc2oc(nn2)CC)CCC1)CC
• Canonical SMILES: CCc1nnc(o1)SCC(=O)N1CCCC(C1)c1n[nH]c(=O)n1CC
• InChI: InChI=1S/C15H22N6O3S/c1-3-11-16-19-15(24-11)25-9-12(22)20-7-5-6-10(8-20)13-17-18-14(23)21(13)4-2/h10H,3-9H2,1-2H3,(H,18,23)
• InChIKey: CYUDCRAWCDKBPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-(1-{2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl}piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-(1-{2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl}piperidin-3-yl)-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-(1-{[(5-ethyl-1,3,4-oxadiazol-2-yl)thio]acetyl}piperidin-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.133116
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.37079224
• LogD (pH = 7.4): 0.37005982
• Log P: 0.37080163
• 摩尔折射率: 94.5263 cm^3
• 极化性: 35.355858 Å^3
• 极化表面积: 103.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.78
• LOG S: -2.52
• 极化表面积: 109.91 Å^2
• 可自由旋转的化学键: 6