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

• ChemBase编号: 552752
• 分子式: C14H22N8O2S
• 平均质量: 366.44188
• 单一同位素质量: 366.15864298
• SMILES: n1(c(n[nH]c1=O)CC1CCN(C(=O)CSc2n(nnn2)C)CC1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)C(=O)CSc1nnnn1C
• InChI: InChI=1S/C14H22N8O2S/c1-3-22-11(15-16-13(22)24)8-10-4-6-21(7-5-10)12(23)9-25-14-17-18-19-20(14)2/h10H,3-9H2,1-2H3,(H,16,24)
• InChIKey: XKWDIINXXBLUCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.517706
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.022082653
• LogD (pH = 7.4): -0.022384938
• Log P: -0.022078773
• 摩尔折射率: 106.7388 cm^3
• 极化性: 35.303566 Å^3
• 极化表面积: 108.61 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: 0.29
• LOG S: -3.43
• 极化表面积: 114.59 Å^2
• 可自由旋转的化学键: 6