4-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one

• ChemBase编号: 671419
• 分子式: C14H24N4O3S
• 平均质量: 328.43036
• 单一同位素质量: 328.15691165
• SMILES: S(=O)(=O)(N1C(C(=O)N(CC1)CC(C)C)C)c1cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)S(=O)(=O)N1CCN(C(=O)C1C)CC(C)C
• InChI: InChI=1S/C14H24N4O3S/c1-5-17-10-13(8-15-17)22(20,21)18-7-6-16(9-11(2)3)14(19)12(18)4/h8,10-12H,5-7,9H2,1-4H3
• InChIKey: QYRZQZIQZQZGIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.177042
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5712295
• LogD (pH = 7.4): 0.571232
• Log P: 0.571232
• 摩尔折射率: 95.6306 cm^3
• 极化性: 33.148243 Å^3
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.38
• LOG S: -2.77
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 4