3-(3-ethyl-1,4-dimethyl-1H-pyrazol-5-yl)-1-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}urea

• ChemBase编号: 683606
• 分子式: C15H19N7O
• 平均质量: 313.35766
• 单一同位素质量: 313.16510826
• SMILES: c1(c(c(nn1C)CC)C)NC(=O)NCc1c2n(nc1)cccn2
• Canonical SMILES: CCc1nn(c(c1C)NC(=O)NCc1cnn2c1nccc2)C
• InChI: InChI=1S/C15H19N7O/c1-4-12-10(2)13(21(3)20-12)19-15(23)17-8-11-9-18-22-7-5-6-16-14(11)22/h5-7,9H,4,8H2,1-3H3,(H2,17,19,23)
• InChIKey: CIHWAKHUEZNUFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-ethyl-1,4-dimethyl-1H-pyrazol-5-yl)-1-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}urea
• IUPAC传统名: 3-(5-ethyl-2,4-dimethylpyrazol-3-yl)-1-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}urea
• 别名: N-(3-ethyl-1,4-dimethyl-1H-pyrazol-5-yl)-N'-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.9114065
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3673458
• LogD (pH = 7.4): 1.3677597
• Log P: 1.3677651
• 摩尔折射率: 109.2389 cm^3
• 极化性: 31.970768 Å^3
• 极化表面积: 89.14 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: 1.05
• LOG S: -2.38
• 极化表面积: 89.14 Å^2
• 可自由旋转的化学键: 4