3-[({1-[2-(thiomorpholin-4-yl)ethyl]-1H-pyrazol-4-yl}methyl)amino]-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase编号: 332336
• 分子式: C14H22N4O2S2
• 平均质量: 342.48008
• 单一同位素质量: 342.11841796
• SMILES: S1(=O)(=O)C=CC(C1)NCc1cn(nc1)CCN1CCSCC1
• Canonical SMILES: O=S1(=O)C=CC(C1)NCc1cnn(c1)CCN1CCSCC1
• InChI: InChI=1S/C14H22N4O2S2/c19-22(20)8-1-14(12-22)15-9-13-10-16-18(11-13)3-2-17-4-6-21-7-5-17/h1,8,10-11,14-15H,2-7,9,12H2
• InChIKey: GHARPWDLMBEINN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({1-[2-(thiomorpholin-4-yl)ethyl]-1H-pyrazol-4-yl}methyl)amino]-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC传统名: 3-[({1-[2-(thiomorpholin-4-yl)ethyl]pyrazol-4-yl}methyl)amino]-2,3-dihydro-1λ^6-thiophene-1,1-dione
• 别名: (1,1-dioxido-2,3-dihydro-3-thienyl){[1-(2-thiomorpholin-4-ylethyl)-1H-pyrazol-4-yl]methyl}amine

理论计算性质

JChem

• Acid pKa: 14.861326
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.1133475
• LogD (pH = 7.4): -1.223876
• Log P: -0.56449366
• 摩尔折射率: 102.0497 cm^3
• 极化性: 35.917347 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.76
• LOG S: -0.04
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6