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

• ChemBase编号: 617291
• 分子式: C13H20N6OS
• 平均质量: 308.4025
• 单一同位素质量: 308.14193029
• SMILES: n1c(nn(c1CC)C)NC(=O)NCCc1nc(c(s1)C)C
• Canonical SMILES: CCc1nc(nn1C)NC(=O)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C13H20N6OS/c1-5-10-16-12(18-19(10)4)17-13(20)14-7-6-11-15-8(2)9(3)21-11/h5-7H2,1-4H3,(H2,14,17,18,20)
• InChIKey: RASMBUNRGPAQJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.69066
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8143198
• LogD (pH = 7.4): 1.8154539
• Log P: 1.8154898
• 摩尔折射率: 95.0807 cm^3
• 极化性: 30.457836 Å^3
• 极化表面积: 84.73 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: 2
• Log P: 2.14
• LOG S: -3.27
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5