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

• ChemBase编号: 595263
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(n(cnn1)C)c1c(c(NC(=O)N(Cc2ncc(cc2)CC)C)ccc1)C
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)Nc1cccc(c1C)c1nncn1C)C
• InChI: InChI=1S/C20H24N6O/c1-5-15-9-10-16(21-11-15)12-25(3)20(27)23-18-8-6-7-17(14(18)2)19-24-22-13-26(19)4/h6-11,13H,5,12H2,1-4H3,(H,23,27)
• InChIKey: YDUXDURVOQJSFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.323076
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.504926
• LogD (pH = 7.4): 2.5533154
• Log P: 2.5539715
• 摩尔折射率: 119.1773 cm^3
• 极化性: 40.210796 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -2.61
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5