2-(2,5-dioxoimidazolidin-1-yl)-N-{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}acetamide

• ChemBase编号: 782099
• 分子式: C18H21N5O4
• 平均质量: 371.39044
• 单一同位素质量: 371.15935418
• SMILES: N1(C(=O)NCC1=O)CC(=O)NC(c1c(n(nc1)c1ccc(cc1)OC)C)C
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C(NC(=O)CN1C(=O)CNC1=O)C
• InChI: InChI=1S/C18H21N5O4/c1-11(21-16(24)10-22-17(25)9-19-18(22)26)15-8-20-23(12(15)2)13-4-6-14(27-3)7-5-13/h4-8,11H,9-10H2,1-3H3,(H,19,26)(H,21,24)
• InChIKey: FUZIGGMFKQWORB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-1-yl)-N-{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-1-yl)-N-{1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethyl}acetamide
• 别名: 2-(2,5-dioxoimidazolidin-1-yl)-N-{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 11.911625
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.06316526
• LogD (pH = 7.4): -0.06308531
• Log P: -0.06307094
• 摩尔折射率: 97.7523 cm^3
• 极化性: 37.522274 Å^3
• 极化表面积: 105.56 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: 5
• 质子供体: 2
• Log P: 0.09
• LOG S: -3.29
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 6