1-(5-acetyl-2-ethoxyphenyl)-3-methyl-3-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]urea

• ChemBase编号: 532059
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: C(=O)(Nc1cc(C(=O)C)ccc1OCC)N(CCc1cn(nc1)C)C
• Canonical SMILES: CCOc1ccc(cc1NC(=O)N(CCc1cnn(c1)C)C)C(=O)C
• InChI: InChI=1S/C18H24N4O3/c1-5-25-17-7-6-15(13(2)23)10-16(17)20-18(24)21(3)9-8-14-11-19-22(4)12-14/h6-7,10-12H,5,8-9H2,1-4H3,(H,20,24)
• InChIKey: MWYYZBAMMMLQHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-acetyl-2-ethoxyphenyl)-3-methyl-3-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]urea
• IUPAC传统名: 1-(5-acetyl-2-ethoxyphenyl)-3-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]urea
• 别名: N'-(5-acetyl-2-ethoxyphenyl)-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 11.738469
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5224391
• LogD (pH = 7.4): 1.5225211
• Log P: 1.5225414
• 摩尔折射率: 109.2767 cm^3
• 极化性: 36.300415 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.15
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7