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

• ChemBase编号: 500156
• 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)C)N1CCC(n2ncc(c2)C)(C(=O)O)CC1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)S(=O)(=O)c1cnn(c1)C)C(=O)O
• InChI: InChI=1S/C14H19N5O4S/c1-11-7-16-19(9-11)14(13(20)21)3-5-18(6-4-14)24(22,23)12-8-15-17(2)10-12/h7-10H,3-6H2,1-2H3,(H,20,21)
• InChIKey: OTYGHLAEQMUAIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0309372
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5662556
• LogD (pH = 7.4): -3.564774
• Log P: -0.36426842
• 摩尔折射率: 108.5027 cm^3
• 极化性: 33.35528 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: 0.64
• LOG S: -1.93
• 极化表面积: 110.32 Å^2
• 可自由旋转的化学键: 3