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

• ChemBase编号: 487048
• 分子式: C12H17N5O3
• 平均质量: 279.29508
• 单一同位素质量: 279.13313943
• SMILES: N1C(=O)NC(C1=O)CCC(=O)NCCn1ncc(c1)C
• Canonical SMILES: O=C(CCC1NC(=O)NC1=O)NCCn1ncc(c1)C
• InChI: InChI=1S/C12H17N5O3/c1-8-6-14-17(7-8)5-4-13-10(18)3-2-9-11(19)16-12(20)15-9/h6-7,9H,2-5H2,1H3,(H,13,18)(H2,15,16,19,20)
• InChIKey: QCCWZDFLLMRUTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.635413
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.0750235
• LogD (pH = 7.4): -1.0773622
• Log P: -1.0748712
• 摩尔折射率: 81.0829 cm^3
• 极化性: 26.662363 Å^3
• 极化表面积: 105.12 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: 3
• Log P: -1.69
• LOG S: -1.1
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 6