1-[2-ethyl-5-(4H-1,2,4-triazol-4-yl)phenyl]-3-[2-(2-oxoimidazolidin-1-yl)ethyl]urea

• ChemBase编号: 827172
• 分子式: C16H21N7O2
• 平均质量: 343.38364
• 单一同位素质量: 343.17567295
• SMILES: n1(c2cc(NC(=O)NCCN3C(=O)NCC3)c(cc2)CC)cnnc1
• Canonical SMILES: CCc1ccc(cc1NC(=O)NCCN1CCNC1=O)n1cnnc1
• InChI: InChI=1S/C16H21N7O2/c1-2-12-3-4-13(23-10-19-20-11-23)9-14(12)21-15(24)17-5-7-22-8-6-18-16(22)25/h3-4,9-11H,2,5-8H2,1H3,(H,18,25)(H2,17,21,24)
• InChIKey: JXIYVWCAWWPRGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-ethyl-5-(4H-1,2,4-triazol-4-yl)phenyl]-3-[2-(2-oxoimidazolidin-1-yl)ethyl]urea
• IUPAC传统名: 1-[2-ethyl-5-(1,2,4-triazol-4-yl)phenyl]-3-[2-(2-oxoimidazolidin-1-yl)ethyl]urea
• 别名: N-[2-ethyl-5-(4H-1,2,4-triazol-4-yl)phenyl]-N'-[2-(2-oxoimidazolidin-1-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.275671
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.17420165
• LogD (pH = 7.4): -0.1740682
• Log P: -0.17406595
• 摩尔折射率: 106.1959 cm^3
• 极化性: 35.173416 Å^3
• 极化表面积: 104.18 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: 0.88
• LOG S: -2.46
• 极化表面积: 104.18 Å^2
• 可自由旋转的化学键: 6