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

• ChemBase编号: 450064
• 分子式: C15H15FN6OS
• 平均质量: 346.3826032
• 单一同位素质量: 346.10120835
• SMILES: c1(sc(nn1)CC)NC(=O)NCc1cn(nc1)c1cc(F)ccc1
• Canonical SMILES: CCc1nnc(s1)NC(=O)NCc1cnn(c1)c1cccc(c1)F
• InChI: InChI=1S/C15H15FN6OS/c1-2-13-20-21-15(24-13)19-14(23)17-7-10-8-18-22(9-10)12-5-3-4-11(16)6-12/h3-6,8-9H,2,7H2,1H3,(H2,17,19,21,23)
• InChIKey: VRPHEDDEWVRTLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.338144
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3369384
• LogD (pH = 7.4): 2.336501
• Log P: 2.336977
• 摩尔折射率: 91.5572 cm^3
• 极化性: 33.295162 Å^3
• 极化表面积: 84.73 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: 2.88
• LOG S: -4.19
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5