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

• ChemBase编号: 789595
• 分子式: C14H19N5O4S
• 平均质量: 353.39676
• 单一同位素质量: 353.11577511
• SMILES: S(=O)(=O)(c1cn(nc1)CC)N1CCC(n2cncc2)(C(=O)O)CC1
• Canonical SMILES: CCn1ncc(c1)S(=O)(=O)N1CCC(CC1)(C(=O)O)n1cncc1
• InChI: InChI=1S/C14H19N5O4S/c1-2-18-10-12(9-16-18)24(22,23)19-6-3-14(4-7-19,13(20)21)17-8-5-15-11-17/h5,8-11H,2-4,6-7H2,1H3,(H,20,21)
• InChIKey: AZXOKZNPWWVNDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.847363
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4100083
• LogD (pH = 7.4): -2.1234071
• Log P: -1.3923988
• 摩尔折射率: 97.1582 cm^3
• 极化性: 33.432743 Å^3
• 极化表面积: 110.32 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: 1
• Log P: 0.33
• LOG S: -2.97
• 极化表面积: 110.32 Å^2
• 可自由旋转的化学键: 4