1-{1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl}pyrrolidin-2-one

• ChemBase编号: 783095
• 分子式: C14H21ClN4O3S
• 平均质量: 360.85954
• 单一同位素质量: 360.10228923
• SMILES: S(=O)(=O)(c1c(n(nc1C)C)Cl)N1CC(N2C(=O)CCC2)CCC1
• Canonical SMILES: O=C1CCCN1C1CCCN(C1)S(=O)(=O)c1c(C)nn(c1Cl)C
• InChI: InChI=1S/C14H21ClN4O3S/c1-10-13(14(15)17(2)16-10)23(21,22)18-7-3-5-11(9-18)19-8-4-6-12(19)20/h11H,3-9H2,1-2H3
• InChIKey: APYYYMSITSRTHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl}pyrrolidin-2-one
• IUPAC传统名: 1-[1-(5-chloro-1,3-dimethylpyrazol-4-ylsulfonyl)piperidin-3-yl]pyrrolidin-2-one
• 别名: 1-{1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-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): -0.15699771
• LogD (pH = 7.4): -0.15697959
• Log P: -0.15697937
• 摩尔折射率: 98.7069 cm^3
• 极化性: 34.36002 Å^3
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.91
• LOG S: -2.61
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 2