2-{4-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)sulfonyl]morpholin-3-yl}acetic acid

• ChemBase编号: 491614
• 分子式: C17H21N3O5S
• 平均质量: 379.43074
• 单一同位素质量: 379.12019179
• SMILES: S(=O)(=O)(c1c(n(nc1C)c1ccccc1)C)N1C(CC(=O)O)COCC1
• Canonical SMILES: OC(=O)CC1COCCN1S(=O)(=O)c1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C17H21N3O5S/c1-12-17(13(2)20(18-12)14-6-4-3-5-7-14)26(23,24)19-8-9-25-11-15(19)10-16(21)22/h3-7,15H,8-11H2,1-2H3,(H,21,22)
• InChIKey: YVYQQUAGZSPBPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)sulfonyl]morpholin-3-yl}acetic acid
• IUPAC传统名: [4-(3,5-dimethyl-1-phenylpyrazol-4-ylsulfonyl)morpholin-3-yl]acetic acid
• 别名: {4-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)sulfonyl]-3-morpholinyl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.5425987
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9588758
• LogD (pH = 7.4): -2.3651347
• Log P: 0.8695816
• 摩尔折射率: 95.6409 cm^3
• 极化性: 37.81157 Å^3
• 极化表面积: 101.73 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: 6
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.37
• 极化表面积: 101.73 Å^2
• 可自由旋转的化学键: 4