2-(2,5-dioxoimidazolidin-4-yl)-N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]acetamide

• ChemBase编号: 833111
• 分子式: C14H21N5O3
• 平均质量: 307.34824
• 单一同位素质量: 307.16443956
• SMILES: c1(n(nc(c1)C)C(CC)CC)NC(=O)CC1C(=O)NC(=O)N1
• Canonical SMILES: CCC(n1nc(cc1NC(=O)CC1NC(=O)NC1=O)C)CC
• InChI: InChI=1S/C14H21N5O3/c1-4-9(5-2)19-11(6-8(3)18-19)16-12(20)7-10-13(21)17-14(22)15-10/h6,9-10H,4-5,7H2,1-3H3,(H,16,20)(H2,15,17,21,22)
• InChIKey: BQRHDMYIDGTJHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-4-yl)-N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-4-yl)-N-[5-methyl-2-(pentan-3-yl)pyrazol-3-yl]acetamide
• 别名: 2-(2,5-dioxoimidazolidin-4-yl)-N-[1-(1-ethylpropyl)-3-methyl-1H-pyrazol-5-yl]acetamide

理论计算性质

JChem

• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.62965
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.37734765
• LogD (pH = 7.4): 0.3754525
• Log P: 0.37798277
• 摩尔折射率: 90.8163 cm^3
• 极化性: 30.22337 Å^3

Provided by Chembridge

• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 3
• Log P: 0.3
• LOG S: -3.0