4-{5-[4-(2-methanesulfonylethyl)piperazine-1-carbonyl]-1H-pyrazol-3-yl}phenol

• ChemBase编号: 374153
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)N1CCN(CCS(=O)(=O)C)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccc(cc1)O)N1CCN(CC1)CCS(=O)(=O)C
• InChI: InChI=1S/C17H22N4O4S/c1-26(24,25)11-10-20-6-8-21(9-7-20)17(23)16-12-15(18-19-16)13-2-4-14(22)5-3-13/h2-5,12,22H,6-11H2,1H3,(H,18,19)
• InChIKey: UZGRUGUXOGLDKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[4-(2-methanesulfonylethyl)piperazine-1-carbonyl]-1H-pyrazol-3-yl}phenol
• IUPAC传统名: 4-{5-[4-(2-methanesulfonylethyl)piperazine-1-carbonyl]-1H-pyrazol-3-yl}phenol
• 别名: 4-[5-({4-[2-(methylsulfonyl)ethyl]-1-piperazinyl}carbonyl)-1H-pyrazol-3-yl]phenol

理论计算性质

JChem

• Acid pKa: 9.134307
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.33336645
• LogD (pH = 7.4): -0.25727433
• Log P: -0.24825417
• 摩尔折射率: 99.3573 cm^3
• 极化性: 39.408752 Å^3
• 极化表面积: 106.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.49
• LOG S: -1.42
• 极化表面积: 106.6 Å^2
• 可自由旋转的化学键: 5