3-(1-methyl-1H-1,2,3-triazol-4-yl)-1-(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)urea

• ChemBase编号: 853021
• 分子式: C11H16N6OS2
• 平均质量: 312.41434
• 单一同位素质量: 312.08270116
• SMILES: c1(nnn(c1)C)NC(=O)NCCc1nc(sc1)CSC
• Canonical SMILES: CSCc1scc(n1)CCNC(=O)Nc1nnn(c1)C
• InChI: InChI=1S/C11H16N6OS2/c1-17-5-9(15-16-17)14-11(18)12-4-3-8-6-20-10(13-8)7-19-2/h5-6H,3-4,7H2,1-2H3,(H2,12,14,18)
• InChIKey: SLIHUVOMZMIGMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.9261265
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1808172
• LogD (pH = 7.4): 1.1807942
• Log P: 1.1809183
• 摩尔折射率: 92.9874 cm^3
• 极化性: 30.105728 Å^3
• 极化表面积: 84.73 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: 4
• 质子供体: 2
• Log P: 0.22
• LOG S: -2.98
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6