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

• ChemBase编号: 686822
• 分子式: C15H23N5O3
• 平均质量: 321.37482
• 单一同位素质量: 321.18008962
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCCCc1c([nH]nc1C)C)C)C
• Canonical SMILES: O=C(CC1C(=O)N(C(=O)N1C)C)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C15H23N5O3/c1-9-11(10(2)18-17-9)6-5-7-16-13(21)8-12-14(22)20(4)15(23)19(12)3/h12H,5-8H2,1-4H3,(H,16,21)(H,17,18)
• InChIKey: BDGUGPDYDBDOQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)acetamide
• IUPAC传统名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)acetamide
• 别名: 2-(1,3-dimethyl-2,5-dioxo-4-imidazolidinyl)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.152579
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5698091
• LogD (pH = 7.4): -0.5664077
• Log P: -0.5663641
• 摩尔折射率: 85.4849 cm^3
• 极化性: 32.059875 Å^3
• 极化表面积: 98.4 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: -0.95
• LOG S: -2.04
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 6