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

• ChemBase编号: 334095
• 分子式: C15H23N5O3
• 平均质量: 321.37482
• 单一同位素质量: 321.18008962
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N(CCCc1c([nH]nc1C)C)C
• Canonical SMILES: O=C1NC(C(=O)N1)CCC(=O)N(CCCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C15H23N5O3/c1-9-11(10(2)19-18-9)5-4-8-20(3)13(21)7-6-12-14(22)17-15(23)16-12/h12H,4-8H2,1-3H3,(H,18,19)(H2,16,17,22,23)
• InChIKey: VXCHMLFZLUINBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.63749
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.5048553
• LogD (pH = 7.4): -0.5039002
• Log P: -0.50137895
• 摩尔折射率: 85.3432 cm^3
• 极化性: 32.059875 Å^3
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.46
• LOG S: -2.46
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 7