1-[(dimethyl-1,3-thiazol-2-yl)methyl]-3-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)urea

• ChemBase编号: 846861
• 分子式: C12H18N6OS
• 平均质量: 294.37592
• 单一同位素质量: 294.12628023
• SMILES: n1c(nn(c1CC)C)NC(=O)NCc1nc(c(s1)C)C
• Canonical SMILES: CCc1nc(nn1C)NC(=O)NCc1sc(c(n1)C)C
• InChI: InChI=1S/C12H18N6OS/c1-5-9-15-11(17-18(9)4)16-12(19)13-6-10-14-7(2)8(3)20-10/h5-6H2,1-4H3,(H2,13,16,17,19)
• InChIKey: HBXMCQLHBDOACO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.67881
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.577877
• LogD (pH = 7.4): 1.5784478
• Log P: 1.578477
• 摩尔折射率: 90.3813 cm^3
• 极化性: 28.63159 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.81
• LOG S: -2.89
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 4