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

• ChemBase编号: 437738
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N(Cc2cn(nc2)C)CC(C)C)cc1
• Canonical SMILES: CC(CN(C(=O)c1ccc(cc1)N1CC(=O)NC1=O)Cc1cnn(c1)C)C
• InChI: InChI=1S/C19H23N5O3/c1-13(2)9-23(11-14-8-20-22(3)10-14)18(26)15-4-6-16(7-5-15)24-12-17(25)21-19(24)27/h4-8,10,13H,9,11-12H2,1-3H3,(H,21,25,27)
• InChIKey: CCIOZMUOEQBXOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.064492
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1258453
• LogD (pH = 7.4): 1.1168458
• Log P: 1.1260428
• 摩尔折射率: 111.8524 cm^3
• 极化性: 37.771812 Å^3
• 极化表面积: 87.54 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: 1
• Log P: -0.04
• LOG S: -3.17
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 6