4-{1-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)sulfonyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 640908
• 分子式: C18H23N3O4S
• 平均质量: 377.45792
• 单一同位素质量: 377.14092723
• SMILES: S(=O)(=O)(c1n(nc(c1)C)CC)N1CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: CCn1nc(cc1S(=O)(=O)N1CCCC(C1)c1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C18H23N3O4S/c1-3-21-17(11-13(2)19-21)26(24,25)20-10-4-5-16(12-20)14-6-8-15(9-7-14)18(22)23/h6-9,11,16H,3-5,10,12H2,1-2H3,(H,22,23)
• InChIKey: HRNBIIGIUKQSPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)sulfonyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 4-[1-(2-ethyl-5-methylpyrazol-3-ylsulfonyl)piperidin-3-yl]benzoic acid
• 别名: 4-{1-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)sulfonyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0677805
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5936363
• LogD (pH = 7.4): -1.08055
• Log P: 2.0386837
• 摩尔折射率: 109.4709 cm^3
• 极化性: 38.238815 Å^3
• 极化表面积: 92.5 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: 5
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.98
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 4