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

• ChemBase编号: 522449
• 分子式: C16H19ClN4O3S
• 平均质量: 382.86506
• 单一同位素质量: 382.08663917
• SMILES: S(=O)(=O)(c1c(n(nc1C)C)Cl)N1CC(=O)N(CC1C)c1ccccc1
• Canonical SMILES: CC1CN(C(=O)CN1S(=O)(=O)c1c(C)nn(c1Cl)C)c1ccccc1
• InChI: InChI=1S/C16H19ClN4O3S/c1-11-9-20(13-7-5-4-6-8-13)14(22)10-21(11)25(23,24)15-12(2)18-19(3)16(15)17/h4-8,11H,9-10H2,1-3H3
• InChIKey: GAGJLZMQRKTLBP-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]-5-methyl-1-phenylpiperazin-2-one
• IUPAC传统名: 4-(5-chloro-1,3-dimethylpyrazol-4-ylsulfonyl)-5-methyl-1-phenylpiperazin-2-one
• 别名: 4-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-5-methyl-1-phenyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.936152
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9262974
• LogD (pH = 7.4): 0.9263141
• Log P: 0.9263156
• 摩尔折射率: 106.2377 cm^3
• 极化性: 37.247265 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: 2.35
• LOG S: -4.0
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 2