4-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one

• ChemBase编号: 325238
• 分子式: C14H23ClN4O3S
• 平均质量: 362.87542
• 单一同位素质量: 362.1179393
• SMILES: S(=O)(=O)(c1c(n(nc1C)C)Cl)N1C(C(=O)N(CC1)CC(C)C)C
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)S(=O)(=O)c1c(C)nn(c1Cl)C)C
• InChI: InChI=1S/C14H23ClN4O3S/c1-9(2)8-18-6-7-19(11(4)14(18)20)23(21,22)12-10(3)16-17(5)13(12)15/h9,11H,6-8H2,1-5H3
• InChIKey: BYQZQOFFUUOVEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one
• IUPAC传统名: 4-(5-chloro-1,3-dimethylpyrazol-4-ylsulfonyl)-3-methyl-1-(2-methylpropyl)piperazin-2-one
• 别名: 4-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1-isobutyl-3-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.177002
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6648314
• LogD (pH = 7.4): 0.66484934
• Log P: 0.6648496
• 摩尔折射率: 100.2794 cm^3
• 极化性: 35.067436 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: 1.97
• LOG S: -3.53
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 3