3-({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-1-(1-propyl-1H-1,2,3-triazol-4-yl)urea

• ChemBase编号: 647445
• 分子式: C14H19N7OS
• 平均质量: 333.41196
• 单一同位素质量: 333.13717926
• SMILES: c12n(c(c(s2)C)C)cc(n1)CNC(=O)Nc1nnn(c1)CCC
• Canonical SMILES: CCCn1nnc(c1)NC(=O)NCc1cn2c(n1)sc(c2C)C
• InChI: InChI=1S/C14H19N7OS/c1-4-5-20-8-12(18-19-20)17-13(22)15-6-11-7-21-9(2)10(3)23-14(21)16-11/h7-8H,4-6H2,1-3H3,(H2,15,17,22)
• InChIKey: AAIWTMNFGIEAGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-1-(1-propyl-1H-1,2,3-triazol-4-yl)urea
• IUPAC传统名: 3-({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-1-(1-propyl-1,2,3-triazol-4-yl)urea
• 别名: N-[(2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-N'-(1-propyl-1H-1,2,3-triazol-4-yl)urea

理论计算性质

JChem

• Acid pKa: 10.911565
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0479367
• LogD (pH = 7.4): 2.0925028
• Log P: 2.093231
• 摩尔折射率: 113.0917 cm^3
• 极化性: 32.57937 Å^3
• 极化表面积: 89.14 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: 2.33
• LOG S: -3.62
• 极化表面积: 89.14 Å^2
• 可自由旋转的化学键: 5