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

• ChemBase编号: 463144
• 分子式: C15H23N7O2S
• 平均质量: 365.45382
• 单一同位素质量: 365.16339401
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)CSc2nc(n[nH]2)C)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)C(=O)CSc1[nH]nc(n1)C
• InChI: InChI=1S/C15H23N7O2S/c1-4-22-13(19-20(3)15(22)24)11-5-7-21(8-6-11)12(23)9-25-14-16-10(2)17-18-14/h11H,4-9H2,1-3H3,(H,16,17,18)
• InChIKey: UXDMASXCZJSTJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-3-(1-{2-[(3-methyl-1H-1,2,4-triazol-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-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]acetyl}piperidin-4-yl)-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-methyl-5-(1-{[(3-methyl-1H-1,2,4-triazol-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: 8.308698
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5562695
• LogD (pH = 7.4): 1.5079087
• Log P: 1.5569376
• 摩尔折射率: 97.0697 cm^3
• 极化性: 36.112156 Å^3
• 极化表面积: 97.79 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: -1.01
• LOG S: -2.31
• 极化表面积: 101.7 Å^2
• 可自由旋转的化学键: 5