2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]thiophene-3-sulfonamide

• ChemBase编号: 511963
• 分子式: C15H20N4O3S2
• 平均质量: 368.4743
• 单一同位素质量: 368.09768252
• SMILES: c1(c(S(=O)(=O)N)ccs1)C(=O)N1CCC(c2c(cn[nH]2)CC)CC1
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)c1sccc1S(=O)(=O)N
• InChI: InChI=1S/C15H20N4O3S2/c1-2-10-9-17-18-13(10)11-3-6-19(7-4-11)15(20)14-12(5-8-23-14)24(16,21)22/h5,8-9,11H,2-4,6-7H2,1H3,(H,17,18)(H2,16,21,22)
• InChIKey: GLAJNIPCXAMTFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]thiophene-3-sulfonamide
• IUPAC传统名: 2-[4-(4-ethyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]thiophene-3-sulfonamide
• 别名: 2-{[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}thiophene-3-sulfonamide

理论计算性质

JChem

• Acid pKa: 8.991159
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1652992
• LogD (pH = 7.4): 1.1558341
• Log P: 1.1655611
• 摩尔折射率: 94.0473 cm^3
• 极化性: 35.731415 Å^3
• 极化表面积: 109.15 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: 4
• 质子供体: 2
• Log P: 0.5
• LOG S: -2.31
• 极化表面积: 109.15 Å^2
• 可自由旋转的化学键: 4