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

• ChemBase编号: 848025
• 分子式: C16H20N8O2
• 平均质量: 356.3824
• 单一同位素质量: 356.17092192
• SMILES: c1(ncnn1CC)C(NC(=O)Nc1cc(n2cnnc2)ccc1OC)C
• Canonical SMILES: COc1ccc(cc1NC(=O)NC(c1ncnn1CC)C)n1cnnc1
• InChI: InChI=1S/C16H20N8O2/c1-4-24-15(17-8-20-24)11(2)21-16(25)22-13-7-12(5-6-14(13)26-3)23-9-18-19-10-23/h5-11H,4H2,1-3H3,(H2,21,22,25)
• InChIKey: OKQMQQZJWZQMLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.832232
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.21050555
• LogD (pH = 7.4): 0.210663
• Log P: 0.21068047
• 摩尔折射率: 120.3818 cm^3
• 极化性: 36.07685 Å^3
• 极化表面积: 111.78 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: 6
• 质子供体: 2
• Log P: 0.31
• LOG S: -3.37
• 极化表面积: 111.78 Å^2
• 可自由旋转的化学键: 6