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

• ChemBase编号: 456571
• 分子式: C17H28N4O3S
• 平均质量: 368.49422
• 单一同位素质量: 368.18821178
• SMILES: S1(=O)(=O)CC(N(CC(=O)N2CCC(c3c(cn[nH]3)CC)CC2)C)CC1
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)CN(C1CCS(=O)(=O)C1)C
• InChI: InChI=1S/C17H28N4O3S/c1-3-13-10-18-19-17(13)14-4-7-21(8-5-14)16(22)11-20(2)15-6-9-25(23,24)12-15/h10,14-15H,3-9,11-12H2,1-2H3,(H,18,19)
• InChIKey: IIJPNIOHNHQVSI-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}(methyl)amino)-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-({2-[4-(4-ethyl-2H-pyrazol-3-yl)piperidin-1-yl]-2-oxoethyl}(methyl)amino)-1λ^6-thiolane-1,1-dione
• 别名: (1,1-dioxidotetrahydro-3-thienyl){2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}methylamine

理论计算性质

JChem

• Acid pKa: 15.280215
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8199491
• LogD (pH = 7.4): -0.5409613
• Log P: -0.53594345
• 摩尔折射率: 98.309 cm^3
• 极化性: 38.330685 Å^3
• 极化表面积: 86.37 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: 5
• 质子供体: 1
• Log P: 0.45
• LOG S: -2.27
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 5