N-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-2-(2,5-dioxoimidazolidin-1-yl)-N-methylacetamide

• ChemBase编号: 681386
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: N1(C(=O)NCC1=O)CC(=O)N(Cc1cc(n2nc(cc2C)C)ccc1)C
• Canonical SMILES: Cc1cc(n(n1)c1cccc(c1)CN(C(=O)CN1C(=O)CNC1=O)C)C
• InChI: InChI=1S/C18H21N5O3/c1-12-7-13(2)23(20-12)15-6-4-5-14(8-15)10-21(3)17(25)11-22-16(24)9-19-18(22)26/h4-8H,9-11H2,1-3H3,(H,19,26)
• InChIKey: ZGFYFGXBSRNKEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-2-(2,5-dioxoimidazolidin-1-yl)-N-methylacetamide
• IUPAC传统名: N-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-2-(2,5-dioxoimidazolidin-1-yl)-N-methylacetamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-2-(2,5-dioxo-1-imidazolidinyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 12.116047
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.031757336
• LogD (pH = 7.4): 0.033046715
• Log P: 0.03307154
• 摩尔折射率: 96.3585 cm^3
• 极化性: 36.74136 Å^3
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.29
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 5