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

• ChemBase编号: 377839
• 分子式: C13H22N4O4S
• 平均质量: 330.40318
• 单一同位素质量: 330.1361762
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)CS(=O)(=O)CC)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)CS(=O)(=O)CC
• InChI: InChI=1S/C13H22N4O4S/c1-3-17-12(14-15-13(17)19)10-5-7-16(8-6-10)11(18)9-22(20,21)4-2/h10H,3-9H2,1-2H3,(H,15,19)
• InChIKey: PDOFJUBRHQXEDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.529208
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9003371
• LogD (pH = 7.4): -0.9309982
• Log P: -0.89993215
• 摩尔折射率: 81.1989 cm^3
• 极化性: 31.820608 Å^3
• 极化表面积: 99.15 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: 5
• 质子供体: 1
• Log P: -0.71
• LOG S: -3.36
• 极化表面积: 105.13 Å^2
• 可自由旋转的化学键: 5