3-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}urea

• ChemBase编号: 825312
• 分子式: C17H14F3N5OS
• 平均质量: 393.3861696
• 单一同位素质量: 393.08711575
• SMILES: s1c(nnc1NC(=O)NCc1cnc(C(F)(F)F)cc1)c1c(C)cccc1
• Canonical SMILES: O=C(Nc1nnc(s1)c1ccccc1C)NCc1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C17H14F3N5OS/c1-10-4-2-3-5-12(10)14-24-25-16(27-14)23-15(26)22-9-11-6-7-13(21-8-11)17(18,19)20/h2-8H,9H2,1H3,(H2,22,23,25,26)
• InChIKey: VQJRQEQSKKXFOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}urea
• IUPAC传统名: 3-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}urea
• 别名: N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-N'-{[6-(trifluoromethyl)pyridin-3-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 10.312314
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.8690488
• LogD (pH = 7.4): 3.8685691
• Log P: 3.8690739
• 摩尔折射率: 107.4991 cm^3
• 极化性: 35.170437 Å^3
• 极化表面积: 79.8 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: 3.29
• LOG S: -4.88
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 4