ethyl 5-[(1-carbamoylcyclopentyl)carbamoyl]-1H-imidazole-4-carboxylate

• ChemBase编号: 503708
• 分子式: C13H18N4O4
• 平均质量: 294.30642
• 单一同位素质量: 294.13280508
• SMILES: c1(c(nc[nH]1)C(=O)OCC)C(=O)NC1(C(=O)N)CCCC1
• Canonical SMILES: CCOC(=O)c1nc[nH]c1C(=O)NC1(CCCC1)C(=O)N
• InChI: InChI=1S/C13H18N4O4/c1-2-21-11(19)9-8(15-7-16-9)10(18)17-13(12(14)20)5-3-4-6-13/h7H,2-6H2,1H3,(H2,14,20)(H,15,16)(H,17,18)
• InChIKey: JHXPPRYNRJMXBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[(1-carbamoylcyclopentyl)carbamoyl]-1H-imidazole-4-carboxylate
• IUPAC传统名: ethyl 5-[(1-carbamoylcyclopentyl)carbamoyl]-1H-imidazole-4-carboxylate
• 别名: ethyl 5-({[1-(aminocarbonyl)cyclopentyl]amino}carbonyl)-1H-imidazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 6.4091125
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.39652887
• LogD (pH = 7.4): -1.0835617
• Log P: -0.35088176
• 摩尔折射率: 73.6271 cm^3
• 极化性: 27.938452 Å^3
• 极化表面积: 127.17 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: 5
• 质子供体: 3
• Log P: -0.71
• LOG S: -2.05
• 极化表面积: 127.17 Å^2
• 可自由旋转的化学键: 6