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

• ChemBase编号: 461815
• 分子式: C13H17N5O
• 平均质量: 259.30698
• 单一同位素质量: 259.14331019
• SMILES: c1(nnc([nH]1)CC)c1cc(NC(=O)N(C)C)ccc1
• Canonical SMILES: CCc1nnc([nH]1)c1cccc(c1)NC(=O)N(C)C
• InChI: InChI=1S/C13H17N5O/c1-4-11-15-12(17-16-11)9-6-5-7-10(8-9)14-13(19)18(2)3/h5-8H,4H2,1-3H3,(H,14,19)(H,15,16,17)
• InChIKey: LIEUBWOUCSFLDN-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]-3,3-dimethylurea
• IUPAC传统名: 1-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-3,3-dimethylurea
• 别名: N'-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 10.397875
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0931015
• LogD (pH = 7.4): 1.0938138
• Log P: 1.0942119
• 摩尔折射率: 86.7313 cm^3
• 极化性: 27.991285 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.26
• LOG S: -2.62
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 3