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

• ChemBase编号: 831903
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N(Cc1cc(n2nccc2)ccc1)C
• Canonical SMILES: O=C1NC(=O)C(N1)CCC(=O)N(Cc1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C17H19N5O3/c1-21(15(23)7-6-14-16(24)20-17(25)19-14)11-12-4-2-5-13(10-12)22-9-3-8-18-22/h2-5,8-10,14H,6-7,11H2,1H3,(H2,19,20,24,25)
• InChIKey: MHDKYOOIDQTFPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.638085
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.21600579
• LogD (pH = 7.4): 0.2136192
• Log P: 0.21609421
• 摩尔折射率: 90.9203 cm^3
• 极化性: 35.060722 Å^3
• 极化表面积: 96.33 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: 2
• Log P: -0.43
• LOG S: -2.63
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 6