N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(2,5-dioxoimidazolidin-4-yl)acetamide

• ChemBase编号: 853931
• 分子式: C12H15N5O3
• 平均质量: 277.2792
• 单一同位素质量: 277.11748937
• SMILES: N1C(=O)NC(C1=O)CC(=O)NCc1n[nH]c2c1CCC2
• Canonical SMILES: O=C(CC1NC(=O)NC1=O)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C12H15N5O3/c18-10(4-8-11(19)15-12(20)14-8)13-5-9-6-2-1-3-7(6)16-17-9/h8H,1-5H2,(H,13,18)(H,16,17)(H2,14,15,19,20)
• InChIKey: KWOHIMVKIDTOBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(2,5-dioxoimidazolidin-4-yl)acetamide
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(2,5-dioxoimidazolidin-4-yl)acetamide
• 别名: 2-(2,5-dioxoimidazolidin-4-yl)-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.627417
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -1.224771
• LogD (pH = 7.4): -1.2271636
• Log P: -1.2246264
• 摩尔折射率: 68.9848 cm^3
• 极化性: 25.881023 Å^3
• 极化表面积: 115.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: -1.57
• LOG S: -1.19
• 极化表面积: 115.98 Å^2
• 可自由旋转的化学键: 4