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

• ChemBase编号: 495074
• 分子式: C16H26N4O2S
• 平均质量: 338.46824
• 单一同位素质量: 338.17764709
• SMILES: S1(=O)(=O)C=CC(C1)NCc1c(nn(c1)CCN1CCCCC1)C
• Canonical SMILES: Cc1nn(cc1CNC1C=CS(=O)(=O)C1)CCN1CCCCC1
• InChI: InChI=1S/C16H26N4O2S/c1-14-15(11-17-16-5-10-23(21,22)13-16)12-20(18-14)9-8-19-6-3-2-4-7-19/h5,10,12,16-17H,2-4,6-9,11,13H2,1H3
• InChIKey: UIZKHOTYDJYMMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.861325
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.2673006
• LogD (pH = 7.4): -1.3758898
• Log P: 0.056083906
• 摩尔折射率: 103.4231 cm^3
• 极化性: 36.4475 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: -0.06
• LOG S: -0.61
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6