3-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-1-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]urea

• ChemBase编号: 611555
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)NCCn1nc(ccc1=O)c1ccccc1
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)NCCn1nc(ccc1=O)c1ccccc1)C
• InChI: InChI=1S/C20H24N6O2/c1-4-25-15(3)19(14(2)23-25)22-20(28)21-12-13-26-18(27)11-10-17(24-26)16-8-6-5-7-9-16/h5-11H,4,12-13H2,1-3H3,(H2,21,22,28)
• InChIKey: PPIWMNXKINESHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-1-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]urea
• IUPAC传统名: 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]urea
• 别名: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-N'-[2-(6-oxo-3-phenylpyridazin-1(6H)-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 11.406356
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6280316
• LogD (pH = 7.4): 1.6286706
• Log P: 1.6287199
• 摩尔折射率: 121.5187 cm^3
• 极化性: 40.0517 Å^3
• 极化表面积: 91.62 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: 4
• 质子供体: 2
• Log P: 1.78
• LOG S: -3.49
• 极化表面积: 93.84 Å^2
• 可自由旋转的化学键: 6