1-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea

• ChemBase编号: 728152
• 分子式: C10H10F3N5OS2
• 平均质量: 337.3445096
• 单一同位素质量: 337.02788663
• SMILES: c1(sc(nn1)NC(=O)NC(c1nc(cs1)C)C)C(F)(F)F
• Canonical SMILES: O=C(NC(c1scc(n1)C)C)Nc1nnc(s1)C(F)(F)F
• InChI: InChI=1S/C10H10F3N5OS2/c1-4-3-20-6(14-4)5(2)15-8(19)16-9-18-17-7(21-9)10(11,12)13/h3,5H,1-2H3,(H2,15,16,18,19)
• InChIKey: REJPEIHROXYQPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.195871
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9722072
• LogD (pH = 7.4): 1.9716816
• Log P: 1.972343
• 摩尔折射率: 72.9832 cm^3
• 极化性: 25.899132 Å^3
• 极化表面积: 79.8 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: 1.5
• LOG S: -2.94
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 3