N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(2,5-dioxoimidazolidin-4-yl)-N-methylpropanamide

• ChemBase编号: 459184
• 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(Cc1cc(n[nH]1)C(C)(C)C)C
• Canonical SMILES: O=C1NC(=O)C(N1)CCC(=O)N(Cc1[nH]nc(c1)C(C)(C)C)C
• InChI: InChI=1S/C15H23N5O3/c1-15(2,3)11-7-9(18-19-11)8-20(4)12(21)6-5-10-13(22)17-14(23)16-10/h7,10H,5-6,8H2,1-4H3,(H,18,19)(H2,16,17,22,23)
• InChIKey: NVZNUHFJNPVOEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.635084
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.28477368
• LogD (pH = 7.4): 0.28286892
• Log P: 0.28536743
• 摩尔折射率: 84.4174 cm^3
• 极化性: 32.13272 Å^3
• 极化表面积: 107.19 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: 3
• Log P: -0.54
• LOG S: -2.39
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 6