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

• ChemBase编号: 728303
• 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)CN1C(=O)NCC1=O
• Canonical SMILES: CCC(n1nc(cc1NC(=O)CN1C(=O)CNC1=O)C)CC
• InChI: InChI=1S/C14H21N5O3/c1-4-10(5-2)19-11(6-9(3)17-19)16-12(20)8-18-13(21)7-15-14(18)22/h6,10H,4-5,7-8H2,1-3H3,(H,15,22)(H,16,20)
• InChIKey: QCLREHUUHMQTMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.540827
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.15210281
• LogD (pH = 7.4): 0.1526513
• Log P: 0.15268981
• 摩尔折射率: 91.2683 cm^3
• 极化性: 30.223318 Å^3
• 极化表面积: 96.33 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: -0.44
• LOG S: -2.38
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 6