3-(1-methyl-1H-pyrazol-5-yl)-1-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]urea

• ChemBase编号: 777355
• 分子式: C11H16N6O
• 平均质量: 248.28434
• 单一同位素质量: 248.13855916
• SMILES: c1(NC(=O)NCCc2n(ncc2)C)n(ncc1)C
• Canonical SMILES: O=C(Nc1ccnn1C)NCCc1ccnn1C
• InChI: InChI=1S/C11H16N6O/c1-16-9(4-7-13-16)3-6-12-11(18)15-10-5-8-14-17(10)2/h4-5,7-8H,3,6H2,1-2H3,(H2,12,15,18)
• InChIKey: AOJSUSQPTXYXNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrazol-5-yl)-1-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]urea
• IUPAC传统名: 3-(2-methylpyrazol-3-yl)-1-[2-(2-methylpyrazol-3-yl)ethyl]urea
• 别名: N-(1-methyl-1H-pyrazol-5-yl)-N'-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.363836
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.24965842
• LogD (pH = 7.4): -0.24947102
• Log P: -0.24946818
• 摩尔折射率: 90.91 cm^3
• 极化性: 24.967674 Å^3
• 极化表面积: 76.77 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: 3
• 质子供体: 2
• Log P: -0.13
• LOG S: -2.21
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 4