3-{1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 860715
• 分子式: C17H20ClN3O4S
• 平均质量: 397.8764
• 单一同位素质量: 397.08630482
• SMILES: S(=O)(=O)(c1c(n(nc1C)C)Cl)N1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: Cc1nn(c(c1S(=O)(=O)N1CCCC(C1)c1cccc(c1)C(=O)O)Cl)C
• InChI: InChI=1S/C17H20ClN3O4S/c1-11-15(16(18)20(2)19-11)26(24,25)21-8-4-7-14(10-21)12-5-3-6-13(9-12)17(22)23/h3,5-6,9,14H,4,7-8,10H2,1-2H3,(H,22,23)
• InChIKey: RYUYMSDVCGCEHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 3-[1-(5-chloro-1,3-dimethylpyrazol-4-ylsulfonyl)piperidin-3-yl]benzoic acid
• 别名: 3-{1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0414686
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4414076
• LogD (pH = 7.4): -1.2234769
• Log P: 1.9116402
• 摩尔折射率: 110.2749 cm^3
• 极化性: 38.395008 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.76
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 3