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

• ChemBase编号: 447045
• 分子式: C16H19N3O5S
• 平均质量: 365.40416
• 单一同位素质量: 365.10454172
• SMILES: S(=O)(=O)(c1c(n(nc1C)c1ccccc1)C)N1CC(C(=O)O)OCC1
• Canonical SMILES: OC(=O)C1OCCN(C1)S(=O)(=O)c1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C16H19N3O5S/c1-11-15(12(2)19(17-11)13-6-4-3-5-7-13)25(22,23)18-8-9-24-14(10-18)16(20)21/h3-7,14H,8-10H2,1-2H3,(H,20,21)
• InChIKey: GVHSTNLESGZMMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)sulfonyl]morpholine-2-carboxylic acid
• IUPAC传统名: 4-(3,5-dimethyl-1-phenylpyrazol-4-ylsulfonyl)morpholine-2-carboxylic acid
• 别名: 4-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)sulfonyl]-2-morpholinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.024156
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5510232
• LogD (pH = 7.4): -2.5601873
• Log P: 0.72387475
• 摩尔折射率: 91.0166 cm^3
• 极化性: 35.981937 Å^3
• 极化表面积: 101.73 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: 6
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.32
• 极化表面积: 101.73 Å^2
• 可自由旋转的化学键: 3