N-(1-methyl-3-phenyl-1H-pyrazol-5-yl)sulfamic acid

• ChemBase编号: 4346
• 分子式: C10H11N3O3S
• 平均质量: 253.27764
• 单一同位素质量: 253.05211223
• SMILES: Cn1nc(cc1NS(=O)(=O)O)c1ccccc1
• Canonical SMILES: Cn1nc(cc1NS(=O)(=O)O)c1ccccc1
• InChI: InChI=1S/C10H11N3O3S/c1-13-10(12-17(14,15)16)7-9(11-13)8-5-3-2-4-6-8/h2-7,12H,1H3,(H,14,15,16)
• InChIKey: OTZLVSGSRPNRFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methyl-3-phenyl-1H-pyrazol-5-yl)sulfamic acid
• IUPAC传统名: N-(2-methyl-5-phenylpyrazol-3-yl)sulfamic acid
• 别名: 1-METHYL-3-PHENYL-1H-PYRAZOL-5-YLSULFAMIC ACID

登记号

• PubChem SID: 46507993; 160967778
• PubChem CID: 5327154

理论计算性质

JChem

• Acid pKa: -1.8061922
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3592342
• LogD (pH = 7.4): -1.360944
• Log P: -1.0494319
• 摩尔折射率: 72.9014 cm^3
• 极化性: 25.781998 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.87
• LOG S: -2.37
• 溶解度: 1.08e+00 g/l

详细说明

DrugBank - DB04800

Drug information: experimental