3-{1-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea

• ChemBase编号: 538460
• 分子式: C13H10F3N7O2S
• 平均质量: 385.3244096
• 单一同位素质量: 385.05687826
• SMILES: c1(sc(nn1)NC(=O)NC(c1nc(no1)c1ccncc1)C)C(F)(F)F
• Canonical SMILES: O=C(NC(c1onc(n1)c1ccncc1)C)Nc1nnc(s1)C(F)(F)F
• InChI: InChI=1S/C13H10F3N7O2S/c1-6(9-19-8(23-25-9)7-2-4-17-5-3-7)18-11(24)20-12-22-21-10(26-12)13(14,15)16/h2-6H,1H3,(H2,18,20,22,24)
• InChIKey: BLUACOXLHLPVPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.19348
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.1161113
• LogD (pH = 7.4): 2.1159866
• Log P: 2.1166673
• 摩尔折射率: 97.0536 cm^3
• 极化性: 30.766382 Å^3
• 极化表面积: 118.72 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: 7
• 质子供体: 2
• Log P: 0.71
• LOG S: -2.62
• 极化表面积: 118.72 Å^2
• 可自由旋转的化学键: 4