4-(2,4-dioxoimidazolidin-1-yl)-N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]benzamide

• ChemBase编号: 550249
• 分子式: C21H19N5O3
• 平均质量: 389.40726
• 单一同位素质量: 389.14878949
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N(Cc2cn(nc2)c2ccccc2)C)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)N(Cc1cnn(c1)c1ccccc1)C
• InChI: InChI=1S/C21H19N5O3/c1-24(12-15-11-22-26(13-15)18-5-3-2-4-6-18)20(28)16-7-9-17(10-8-16)25-14-19(27)23-21(25)29/h2-11,13H,12,14H2,1H3,(H,23,27,29)
• InChIKey: QBCZOKCZJVPCQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4-dioxoimidazolidin-1-yl)-N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]benzamide
• IUPAC传统名: 4-(2,4-dioxoimidazolidin-1-yl)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
• 别名: 4-(2,4-dioxo-1-imidazolidinyl)-N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.064493
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5395497
• LogD (pH = 7.4): 1.5305017
• Log P: 1.5396981
• 摩尔折射率: 107.5665 cm^3
• 极化性: 40.71951 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: 0.49
• LOG S: -2.46
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 5