2-[3,5-dimethyl-4-(quinoline-8-sulfonamido)-1H-pyrazol-1-yl]acetic acid

• ChemBase编号: 765364
• 分子式: C16H16N4O4S
• 平均质量: 360.38764
• 单一同位素质量: 360.08922601
• SMILES: S(=O)(=O)(Nc1c(n(nc1C)CC(=O)O)C)c1c2ncccc2ccc1
• Canonical SMILES: OC(=O)Cn1nc(c(c1C)NS(=O)(=O)c1cccc2c1nccc2)C
• InChI: InChI=1S/C16H16N4O4S/c1-10-15(11(2)20(18-10)9-14(21)22)19-25(23,24)13-7-3-5-12-6-4-8-17-16(12)13/h3-8,19H,9H2,1-2H3,(H,21,22)
• InChIKey: AOOQOEANSHQTPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3,5-dimethyl-4-(quinoline-8-sulfonamido)-1H-pyrazol-1-yl]acetic acid
• IUPAC传统名: [3,5-dimethyl-4-(quinoline-8-sulfonamido)pyrazol-1-yl]acetic acid
• 别名: {3,5-dimethyl-4-[(quinolin-8-ylsulfonyl)amino]-1H-pyrazol-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.3074443
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5242646
• LogD (pH = 7.4): -3.3957732
• Log P: 0.47221366
• 摩尔折射率: 101.5407 cm^3
• 极化性: 36.372185 Å^3
• 极化表面积: 114.18 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: 2
• Log P: 0.52
• LOG S: -1.88
• 极化表面积: 114.18 Å^2
• 可自由旋转的化学键: 4