2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxo-S-(thiophen-2-yl)ethane-1-sulfonamido

• ChemBase编号: 509691
• 分子式: C16H22N4O3S2
• 平均质量: 382.50088
• 单一同位素质量: 382.11333258
• SMILES: S(=O)(=O)(c1sccc1)NCC(=O)N1CCC(c2c(cn[nH]2)CC)CC1
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)CNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C16H22N4O3S2/c1-2-12-10-17-19-16(12)13-5-7-20(8-6-13)14(21)11-18-25(22,23)15-4-3-9-24-15/h3-4,9-10,13,18H,2,5-8,11H2,1H3,(H,17,19)
• InChIKey: OHNQNAGFXPYQRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxo-S-(thiophen-2-yl)ethane-1-sulfonamido
• IUPAC传统名: 2-[4-(4-ethyl-2H-pyrazol-3-yl)piperidin-1-yl]-2-oxo-S-(thiophen-2-yl)ethanesulfonamido
• 别名: N-{2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}thiophene-2-sulfonamide

理论计算性质

JChem

• Acid pKa: 8.771162
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2428504
• LogD (pH = 7.4): 1.2271999
• Log P: 1.243194
• 摩尔折射率: 97.1482 cm^3
• 极化性: 37.755943 Å^3
• 极化表面积: 95.16 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: 4
• 质子供体: 2
• Log P: 1.86
• LOG S: -3.58
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 5