3-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-1-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)urea

• ChemBase编号: 402183
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: c1(n(nc(c1)C(C)(C)C)c1ccccc1)NC(=O)NC1CS(=O)(=O)C=C1
• Canonical SMILES: O=C(Nc1cc(nn1c1ccccc1)C(C)(C)C)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C18H22N4O3S/c1-18(2,3)15-11-16(22(21-15)14-7-5-4-6-8-14)20-17(23)19-13-9-10-26(24,25)12-13/h4-11,13H,12H2,1-3H3,(H2,19,20,23)
• InChIKey: ULRWORDOJQXNJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.963693
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3032396
• LogD (pH = 7.4): 2.3033488
• Log P: 2.3033512
• 摩尔折射率: 100.8644 cm^3
• 极化性: 39.446487 Å^3
• 极化表面积: 93.09 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: 2
• Log P: 2.58
• LOG S: -4.13
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 4