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

• ChemBase编号: 406140
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N(Cc1cn(nc1)C)C1CCCCC1
• Canonical SMILES: O=C1NC(=O)C(N1)CCC(=O)N(C1CCCCC1)Cc1cnn(c1)C
• InChI: InChI=1S/C17H25N5O3/c1-21-10-12(9-18-21)11-22(13-5-3-2-4-6-13)15(23)8-7-14-16(24)20-17(25)19-14/h9-10,13-14H,2-8,11H2,1H3,(H2,19,20,24,25)
• InChIKey: DEKFHDZCGQKGEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-(2,5-dioxoimidazolidin-4-yl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]propanamide
• IUPAC传统名: N-cyclohexyl-3-(2,5-dioxoimidazolidin-4-yl)-N-[(1-methylpyrazol-4-yl)methyl]propanamide
• 别名: N-cyclohexyl-3-(2,5-dioxo-4-imidazolidinyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.6373205
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.35729432
• LogD (pH = 7.4): 0.35492665
• Log P: 0.3574063
• 摩尔折射率: 102.4762 cm^3
• 极化性: 35.078033 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: -0.32
• LOG S: -2.77
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 6