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

• ChemBase编号: 547746
• 分子式: C15H24N6O3S
• 平均质量: 368.45446
• 单一同位素质量: 368.16305966
• SMILES: c1(S(=O)(=O)N2CC(c3n(c(=O)n(n3)C)CC)CCC2)nc(n(c1)C)C
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)S(=O)(=O)c1nc(n(c1)C)C
• InChI: InChI=1S/C15H24N6O3S/c1-5-21-14(17-19(4)15(21)22)12-7-6-8-20(9-12)25(23,24)13-10-18(3)11(2)16-13/h10,12H,5-9H2,1-4H3
• InChIKey: XMDJQTVZNSEYJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(1,2-dimethyl-1H-imidazol-4-yl)sulfonyl]piperidin-3-yl}-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[1-(1,2-dimethylimidazol-4-ylsulfonyl)piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one
• 别名: 5-{1-[(1,2-dimethyl-1H-imidazol-4-yl)sulfonyl]piperidin-3-yl}-4-ethyl-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5428679
• LogD (pH = 7.4): 0.54598266
• Log P: 0.54602253
• 摩尔折射率: 93.9068 cm^3
• 极化性: 36.109344 Å^3
• 极化表面积: 91.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.99
• LOG S: -1.5
• 极化表面积: 95.02 Å^2
• 可自由旋转的化学键: 3