3-{2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase编号: 679253
• 分子式: C16H23N3O3S
• 平均质量: 337.43712
• 单一同位素质量: 337.14601261
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)N1CCC(c2c(cn[nH]2)CC)CC1
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)CC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C16H23N3O3S/c1-2-13-10-17-18-16(13)14-3-6-19(7-4-14)15(20)9-12-5-8-23(21,22)11-12/h5,8,10,12,14H,2-4,6-7,9,11H2,1H3,(H,17,18)
• InChIKey: WWTBVKUDMYSNMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC传统名: 3-{2-[4-(4-ethyl-2H-pyrazol-3-yl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• 别名: 1-[(1,1-dioxido-2,3-dihydro-3-thienyl)acetyl]-4-(4-ethyl-1H-pyrazol-5-yl)piperidine

理论计算性质

JChem

• Acid pKa: 14.676816
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.0016492842
• LogD (pH = 7.4): 0.0017855819
• Log P: 0.001787343
• 摩尔折射率: 90.3518 cm^3
• 极化性: 34.72104 Å^3
• 极化表面积: 83.13 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: 1
• Log P: 0.76
• LOG S: -2.31
• 极化表面积: 83.13 Å^2
• 可自由旋转的化学键: 4