3-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-1-(trimethyl-1H-pyrazol-4-yl)urea

• ChemBase编号: 472651
• 分子式: C11H16N4O3S
• 平均质量: 284.33474
• 单一同位素质量: 284.09431139
• SMILES: c1(c(n(nc1C)C)C)NC(=O)NC1CS(=O)(=O)C=C1
• Canonical SMILES: O=C(Nc1c(C)nn(c1C)C)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C11H16N4O3S/c1-7-10(8(2)15(3)14-7)13-11(16)12-9-4-5-19(17,18)6-9/h4-5,9H,6H2,1-3H3,(H2,12,13,16)
• InChIKey: LHTIYKITLPQPFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-1-(trimethyl-1H-pyrazol-4-yl)urea
• IUPAC传统名: 3-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-1-(trimethylpyrazol-4-yl)urea
• 别名: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-N'-(1,3,5-trimethyl-1H-pyrazol-4-yl)urea

理论计算性质

JChem

• Acid pKa: 11.378329
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0446087
• LogD (pH = 7.4): -1.043926
• Log P: -1.0438733
• 摩尔折射率: 83.6001 cm^3
• 极化性: 27.282753 Å^3
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.37
• LOG S: -2.27
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 2