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

• ChemBase编号: 589191
• 分子式: C16H17N7O2S
• 平均质量: 371.41688
• 单一同位素质量: 371.11644382
• SMILES: s1c(nnc1C1CCC1)NC(=O)NCCc1nc(no1)c1cnccc1
• Canonical SMILES: O=C(Nc1nnc(s1)C1CCC1)NCCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C16H17N7O2S/c24-15(20-16-22-21-14(26-16)10-3-1-4-10)18-8-6-12-19-13(23-25-12)11-5-2-7-17-9-11/h2,5,7,9-10H,1,3-4,6,8H2,(H2,18,20,22,24)
• InChIKey: JUMBEFCUOIHYPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.338719
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8478863
• LogD (pH = 7.4): 1.8531233
• Log P: 1.8536792
• 摩尔折射率: 108.2491 cm^3
• 极化性: 35.86992 Å^3
• 极化表面积: 118.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.33
• LOG S: -3.05
• 极化表面积: 118.72 Å^2
• 可自由旋转的化学键: 6