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

• ChemBase编号: 566115
• 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)NCc1c(Cn2nccc2)cccc1
• Canonical SMILES: O=C(NCc1ccccc1Cn1cccn1)CCC1NC(=O)NC1=O
• InChI: InChI=1S/C17H19N5O3/c23-15(7-6-14-16(24)21-17(25)20-14)18-10-12-4-1-2-5-13(12)11-22-9-3-8-19-22/h1-5,8-9,14H,6-7,10-11H2,(H,18,23)(H2,20,21,24,25)
• InChIKey: ISRNDOXDHKWLIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.637437
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.05877832
• LogD (pH = 7.4): 0.05645328
• Log P: 0.058932815
• 摩尔折射率: 101.1779 cm^3
• 极化性: 34.330402 Å^3
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.88
• LOG S: -2.25
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 7