1-[(4,6-dimethylpyridin-2-yl)methyl]-3-[2-ethyl-5-(4H-1,2,4-triazol-4-yl)phenyl]-1-methylurea

• ChemBase编号: 523752
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: C(=O)(Nc1cc(n2cnnc2)ccc1CC)N(Cc1nc(cc(c1)C)C)C
• Canonical SMILES: CCc1ccc(cc1NC(=O)N(Cc1cc(C)cc(n1)C)C)n1cnnc1
• InChI: InChI=1S/C20H24N6O/c1-5-16-6-7-18(26-12-21-22-13-26)10-19(16)24-20(27)25(4)11-17-9-14(2)8-15(3)23-17/h6-10,12-13H,5,11H2,1-4H3,(H,24,27)
• InChIKey: FFACGEREXOSMER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4,6-dimethylpyridin-2-yl)methyl]-3-[2-ethyl-5-(4H-1,2,4-triazol-4-yl)phenyl]-1-methylurea
• IUPAC传统名: 1-[(4,6-dimethylpyridin-2-yl)methyl]-3-[2-ethyl-5-(1,2,4-triazol-4-yl)phenyl]-1-methylurea
• 别名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N'-[2-ethyl-5-(4H-1,2,4-triazol-4-yl)phenyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 13.272644
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9619466
• LogD (pH = 7.4): 2.3115199
• Log P: 2.3185298
• 摩尔折射率: 118.7641 cm^3
• 极化性: 40.213375 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: 2.26
• LOG S: -2.49
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5