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

• ChemBase编号: 533070
• 分子式: C16H21N7O2
• 平均质量: 343.38364
• 单一同位素质量: 343.17567295
• SMILES: c1(nnc([nH]1)CC)c1cc(NC(=O)NCCN2C(=O)NCC2)ccc1
• Canonical SMILES: CCc1nnc([nH]1)c1cccc(c1)NC(=O)NCCN1CCNC1=O
• InChI: InChI=1S/C16H21N7O2/c1-2-13-20-14(22-21-13)11-4-3-5-12(10-11)19-15(24)17-6-8-23-9-7-18-16(23)25/h3-5,10H,2,6-9H2,1H3,(H,18,25)(H2,17,19,24)(H,20,21,22)
• InChIKey: BOJXKPAAPZNDID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.397856
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -0.16643018
• LogD (pH = 7.4): -0.1657178
• Log P: -0.1653197
• 摩尔折射率: 105.7293 cm^3
• 极化性: 35.17137 Å^3
• 极化表面积: 115.04 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: 4
• Log P: 0.06
• LOG S: -3.06
• 极化表面积: 115.04 Å^2
• 可自由旋转的化学键: 6