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

• ChemBase编号: 671099
• 分子式: C14H22N8O2S
• 平均质量: 366.44188
• 单一同位素质量: 366.15864298
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)CSc2n(nnn2)C)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)C(=O)CSc1nnnn1C
• InChI: InChI=1S/C14H22N8O2S/c1-4-22-12(16-20(3)14(22)24)10-5-7-21(8-6-10)11(23)9-25-13-15-17-18-19(13)2/h10H,4-9H2,1-3H3
• InChIKey: VWMFKYLDCRPIGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.738764
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.012995785
• LogD (pH = 7.4): 0.01299581
• Log P: 0.01299581
• 摩尔折射率: 107.0604 cm^3
• 极化性: 35.303566 Å^3
• 极化表面积: 99.82 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: 6
• 质子供体: 0
• Log P: -1.31
• LOG S: -2.06
• 极化表面积: 103.73 Å^2
• 可自由旋转的化学键: 5