2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[4-(propan-2-yl)benzenesulfonamido]acetic acid

• ChemBase编号: 457109
• 分子式: C16H21N3O4S
• 平均质量: 351.42064
• 单一同位素质量: 351.12527717
• SMILES: S(=O)(=O)(NC(c1c([nH]nc1C)C)C(=O)O)c1ccc(cc1)C(C)C
• Canonical SMILES: CC(c1ccc(cc1)S(=O)(=O)NC(c1c(C)n[nH]c1C)C(=O)O)C
• InChI: InChI=1S/C16H21N3O4S/c1-9(2)12-5-7-13(8-6-12)24(22,23)19-15(16(20)21)14-10(3)17-18-11(14)4/h5-9,15,19H,1-4H3,(H,17,18)(H,20,21)
• InChIKey: DTIXCPGLWRCDEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[4-(propan-2-yl)benzenesulfonamido]acetic acid
• IUPAC传统名: (3,5-dimethyl-1H-pyrazol-4-yl)(4-isopropylbenzenesulfonamido)acetic acid
• 别名: (3,5-dimethyl-1H-pyrazol-4-yl){[(4-isopropylphenyl)sulfonyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 2.6985054
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.44563973
• LogD (pH = 7.4): -1.3853742
• Log P: 1.2952327
• 摩尔折射率: 91.1745 cm^3
• 极化性: 35.228134 Å^3
• 极化表面积: 112.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.14
• LOG S: -3.19
• 极化表面积: 112.15 Å^2
• 可自由旋转的化学键: 5