1-{1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-yl}pyrrolidin-2-one

• ChemBase编号: 355675
• 分子式: C15H24N4O3S
• 平均质量: 340.44106
• 单一同位素质量: 340.15691165
• SMILES: S(=O)(=O)(c1c(n(nc1)CC)C)N1CCC(N2C(=O)CCC2)CC1
• Canonical SMILES: CCn1ncc(c1C)S(=O)(=O)N1CCC(CC1)N1CCCC1=O
• InChI: InChI=1S/C15H24N4O3S/c1-3-19-12(2)14(11-16-19)23(21,22)17-9-6-13(7-10-17)18-8-4-5-15(18)20/h11,13H,3-10H2,1-2H3
• InChIKey: CVCLCWTZGCEBQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-yl}pyrrolidin-2-one
• IUPAC传统名: 1-[1-(1-ethyl-5-methylpyrazol-4-ylsulfonyl)piperidin-4-yl]pyrrolidin-2-one
• 别名: 1-{1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-yl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.50844866
• LogD (pH = 7.4): -0.50843865
• Log P: -0.5084385
• 摩尔折射率: 99.4286 cm^3
• 极化性: 34.190098 Å^3
• 极化表面积: 75.51 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: 4
• 质子供体: 0
• Log P: 0.73
• LOG S: -2.31
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 3