1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidine-2-carboxylic acid

• ChemBase编号: 122189
• 分子式: C11H17N3O4S
• 平均质量: 287.33538
• 单一同位素质量: 287.09397704
• SMILES: S(=O)(=O)(c1c(nn(c1)CC)C)N1C(C(=O)O)CCC1
• Canonical SMILES: CCn1nc(c(c1)S(=O)(=O)N1CCCC1C(=O)O)C
• InChI: InChI=1S/C11H17N3O4S/c1-3-13-7-10(8(2)12-13)19(17,18)14-6-4-5-9(14)11(15)16/h7,9H,3-6H2,1-2H3,(H,15,16)
• InChIKey: NTROECCRLAXIOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidine-2-carboxylic acid
• IUPAC传统名: 1-(1-ethyl-3-methylpyrazol-4-ylsulfonyl)pyrrolidine-2-carboxylic acid
• 别名: 1-((1-ethyl-3-methyl-1H-pyrazol-4-yl)sulfonyl)pyrrolidine-2-carboxylic acid

登记号

• PubChem SID: 162216542
• PubChem CID: 16394835

理论计算性质

• Acid pKa: 3.0862908
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3583548
• LogD (pH = 7.4): -3.4270175
• Log P: -0.09301259
• 摩尔折射率: 79.6237 cm^3
• 极化性: 26.941618 Å^3
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true