1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 394343
• 分子式: C13H17N5O4S
• 平均质量: 339.37018
• 单一同位素质量: 339.10012505
• SMILES: S(=O)(=O)(c1ncn(c1)C)N1CCC(n2nccc2)(C(=O)O)CC1
• Canonical SMILES: Cn1cnc(c1)S(=O)(=O)N1CCC(CC1)(C(=O)O)n1cccn1
• InChI: InChI=1S/C13H17N5O4S/c1-16-9-11(14-10-16)23(21,22)17-7-3-13(4-8-17,12(19)20)18-6-2-5-15-18/h2,5-6,9-10H,3-4,7-8H2,1H3,(H,19,20)
• InChIKey: LWSPGHXHCDMRLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(1-methylimidazol-4-ylsulfonyl)-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.5321054
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.8168204
• LogD (pH = 7.4): -3.807359
• Log P: -0.92115706
• 摩尔折射率: 92.7231 cm^3
• 极化性: 31.616909 Å^3
• 极化表面积: 110.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.6
• LOG S: -2.08
• 极化表面积: 110.32 Å^2
• 可自由旋转的化学键: 3