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

• ChemBase编号: 763248
• 分子式: C12H13FN4OS
• 平均质量: 280.3212232
• 单一同位素质量: 280.07941028
• SMILES: n1c(NC(=O)NCCc2ccc(F)cc2)snc1C
• Canonical SMILES: O=C(Nc1snc(n1)C)NCCc1ccc(cc1)F
• InChI: InChI=1S/C12H13FN4OS/c1-8-15-12(19-17-8)16-11(18)14-7-6-9-2-4-10(13)5-3-9/h2-5H,6-7H2,1H3,(H2,14,15,16,17,18)
• InChIKey: AIZHCXGCRNCADB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.27914
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.822631
• LogD (pH = 7.4): 2.8220904
• Log P: 2.822644
• 摩尔折射率: 73.1978 cm^3
• 极化性: 26.249626 Å^3
• 极化表面积: 66.91 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: 3
• 质子供体: 2
• Log P: 2.57
• LOG S: -3.44
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 4