4-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazine-2-carboxylic acid

• ChemBase编号: 426185
• 分子式: C10H15ClN4O4S
• 平均质量: 322.7685
• 单一同位素质量: 322.05025366
• SMILES: S(=O)(=O)(c1c(n(nc1C)C)Cl)N1CC(C(=O)O)NCC1
• Canonical SMILES: OC(=O)C1NCCN(C1)S(=O)(=O)c1c(C)nn(c1Cl)C
• InChI: InChI=1S/C10H15ClN4O4S/c1-6-8(9(11)14(2)13-6)20(18,19)15-4-3-12-7(5-15)10(16)17/h7,12H,3-5H2,1-2H3,(H,16,17)
• InChIKey: QRMJJOYFNRDBLV-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]piperazine-2-carboxylic acid
• IUPAC传统名: 4-(5-chloro-1,3-dimethylpyrazol-4-ylsulfonyl)piperazine-2-carboxylic acid
• 别名: 4-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.48559642
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.4089346
• LogD (pH = 7.4): -3.7273796
• Log P: -3.4035342
• 摩尔折射率: 82.8954 cm^3
• 极化性: 28.675863 Å^3
• 极化表面积: 104.53 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: 6
• 质子供体: 2
• Log P: 0.46
• LOG S: -4.02
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 2