N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N-methyl-2-(2-oxoimidazolidin-1-yl)acetamide

• ChemBase编号: 574121
• 分子式: C13H21N5O2
• 平均质量: 279.33814
• 单一同位素质量: 279.16952494
• SMILES: n1(nc(cc1C)C)CCN(C(=O)CN1C(=O)NCC1)C
• Canonical SMILES: CN(C(=O)CN1CCNC1=O)CCn1nc(cc1C)C
• InChI: InChI=1S/C13H21N5O2/c1-10-8-11(2)18(15-10)7-6-16(3)12(19)9-17-5-4-14-13(17)20/h8H,4-7,9H2,1-3H3,(H,14,20)
• InChIKey: OHDPXCXADDGZRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N-methyl-2-(2-oxoimidazolidin-1-yl)acetamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-methyl-2-(2-oxoimidazolidin-1-yl)acetamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N-methyl-2-(2-oxoimidazolidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.491709
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1884041
• LogD (pH = 7.4): -1.1854633
• Log P: -1.1854254
• 摩尔折射率: 86.2975 cm^3
• 极化性: 28.277353 Å^3
• 极化表面积: 70.47 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: 3
• 质子供体: 1
• Log P: 0.11
• LOG S: -2.64
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5