6-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)naphthalene-1,3-disulfonic acid

• ChemBase编号: 798218
• 分子式: C14H12N2O7S2
• 平均质量: 384.38428
• 单一同位素质量: 384.00859273
• SMILES: c1cc2c(cc1N1N=C(CC1=O)C)cc(cc2S(=O)(=O)O)S(=O)(=O)O
• Canonical SMILES: CC1=NN(C(=O)C1)c1ccc2c(c1)cc(cc2S(=O)(=O)O)S(=O)(=O)O
• InChI: InChI=1S/C14H12N2O7S2/c1-8-4-14(17)16(15-8)10-2-3-12-9(5-10)6-11(24(18,19)20)7-13(12)25(21,22)23/h2-3,5-7H,4H2,1H3,(H,18,19,20)(H,21,22,23)
• InChIKey: FDUGPNDWCQRTAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)naphthalene-1,3-disulfonic acid
• IUPAC传统名: 6-(3-methyl-5-oxo-4H-pyrazol-1-yl)naphthalene-1,3-disulfonic acid
• 别名: 6-(4,5-dihydro-3-methyl-5-oxo-1h-pyrazol-1-yl)Naphthalene-1,3-disulfonic acid

登记号

• CAS号: 7277-87-4

理论计算性质

• Acid pKa: -2.506462
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -3.8748035
• LogD (pH = 7.4): -3.8748071
• Log P: -3.2309215
• 摩尔折射率: 87.1877 cm^3
• 极化性: 35.707726 Å^3
• 极化表面积: 141.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 97%