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

• ChemBase编号: 673077
• 分子式: C10H14N6OS
• 平均质量: 266.32276
• 单一同位素质量: 266.0949801
• SMILES: n1c(nn(c1CC)C)NC(=O)NCc1nccs1
• Canonical SMILES: CCc1nc(nn1C)NC(=O)NCc1nccs1
• InChI: InChI=1S/C10H14N6OS/c1-3-7-13-9(15-16(7)2)14-10(17)12-6-8-11-4-5-18-8/h4-5H,3,6H2,1-2H3,(H2,12,14,15,17)
• InChIKey: KFXVREBQABQZPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-1-(1,3-thiazol-2-ylmethyl)urea
• IUPAC传统名: 3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)-1-(1,3-thiazol-2-ylmethyl)urea
• 别名: N-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-N'-(1,3-thiazol-2-ylmethyl)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): 0.8010499
• LogD (pH = 7.4): 0.8012219
• Log P: 0.8012461
• 摩尔折射率: 80.7335 cm^3
• 极化性: 25.13919 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: 0.86
• LOG S: -1.88
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 4