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

• ChemBase编号: 353584
• 分子式: C18H24N4O4S
• 平均质量: 392.47256
• 单一同位素质量: 392.15182627
• SMILES: n1(c(n[nH]c1=O)C1CN(C(=O)Cc2ccc(S(=O)(=O)C)cc2)CCC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCCN(C1)C(=O)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C18H24N4O4S/c1-3-22-17(19-20-18(22)24)14-5-4-10-21(12-14)16(23)11-13-6-8-15(9-7-13)27(2,25)26/h6-9,14H,3-5,10-12H2,1-2H3,(H,20,24)
• InChIKey: CUWBHNNMXWFZNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.133118
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5646922
• LogD (pH = 7.4): 0.5639598
• Log P: 0.5647016
• 摩尔折射率: 101.3799 cm^3
• 极化性: 39.456272 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: -1.21
• LOG S: -2.34
• 极化表面积: 105.13 Å^2
• 可自由旋转的化学键: 5