2-(2,5-dioxoimidazolidin-1-yl)-N-methyl-N-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}acetamide

• ChemBase编号: 627409
• 分子式: C14H15N5O3S
• 平均质量: 333.3656
• 单一同位素质量: 333.08956037
• SMILES: N1(C(=O)NCC1=O)CC(=O)N(Cc1cc(n[nH]1)c1sccc1)C
• Canonical SMILES: CN(C(=O)CN1C(=O)CNC1=O)Cc1[nH]nc(c1)c1cccs1
• InChI: InChI=1S/C14H15N5O3S/c1-18(13(21)8-19-12(20)6-15-14(19)22)7-9-5-10(17-16-9)11-3-2-4-23-11/h2-5H,6-8H2,1H3,(H,15,22)(H,16,17)
• InChIKey: JGSDPCCRDJXDPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.9552145
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.34929723
• LogD (pH = 7.4): -0.34928188
• Log P: -0.34926963
• 摩尔折射率: 83.4746 cm^3
• 极化性: 32.616447 Å^3
• 极化表面积: 98.4 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: 4
• 质子供体: 2
• Log P: -0.4
• LOG S: -2.6
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 5