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

• ChemBase编号: 524407
• 分子式: C17H21N3O4S
• 平均质量: 363.43134
• 单一同位素质量: 363.12527717
• SMILES: S(=O)(=O)(c1n(ncc1)CC)N1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: CCn1nccc1S(=O)(=O)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C17H21N3O4S/c1-2-20-16(8-9-18-20)25(23,24)19-10-4-7-15(12-19)13-5-3-6-14(11-13)17(21)22/h3,5-6,8-9,11,15H,2,4,7,10,12H2,1H3,(H,21,22)
• InChIKey: UQYGOEZGDCKEGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0410123
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.43709683
• LogD (pH = 7.4): -1.2278032
• Log P: 1.9073136
• 摩尔折射率: 104.8794 cm^3
• 极化性: 36.484295 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: 1.92
• LOG S: -3.49
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 4