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

• ChemBase编号: 794966
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(c(n(nc1C)CCC)C)CNC(=O)Nc1cc(C(=O)C)ccc1OCC
• Canonical SMILES: CCOc1ccc(cc1NC(=O)NCc1c(C)nn(c1C)CCC)C(=O)C
• InChI: InChI=1S/C20H28N4O3/c1-6-10-24-14(4)17(13(3)23-24)12-21-20(26)22-18-11-16(15(5)25)8-9-19(18)27-7-2/h8-9,11H,6-7,10,12H2,1-5H3,(H2,21,22,26)
• InChIKey: YFKIFNWHOFRZQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.81621
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2185328
• LogD (pH = 7.4): 2.2204258
• Log P: 2.220466
• 摩尔折射率: 118.6388 cm^3
• 极化性: 39.81679 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.2
• LOG S: -4.65
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 8