2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-methyl-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 495152
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)N(Cc1c(n2nccc2)cccc1)C)C)C
• Canonical SMILES: O=C(N(Cc1ccccc1n1cccn1)C)CC1N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C18H21N5O3/c1-20(16(24)11-15-17(25)22(3)18(26)21(15)2)12-13-7-4-5-8-14(13)23-10-6-9-19-23/h4-10,15H,11-12H2,1-3H3
• InChIKey: ARFVUXPJYUQAND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.182958
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.37472838
• LogD (pH = 7.4): 0.37478435
• Log P: 0.37478513
• 摩尔折射率: 95.9587 cm^3
• 极化性: 36.89704 Å^3
• 极化表面积: 78.75 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: 0
• Log P: -0.61
• LOG S: -2.58
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 5