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

• ChemBase编号: 846209
• 分子式: C17H24N8OS
• 平均质量: 388.49046
• 单一同位素质量: 388.17937843
• SMILES: n1(nnc(n1)C)C12CC3(NC(=O)Nc4sc(nn4)CC)CC(C2)CC(C1)C3
• Canonical SMILES: CCc1nnc(s1)NC(=O)NC12CC3CC(C1)CC(C2)(C3)n1nnc(n1)C
• InChI: InChI=1S/C17H24N8OS/c1-3-13-21-22-15(27-13)18-14(26)19-16-5-11-4-12(6-16)8-17(7-11,9-16)25-23-10(2)20-24-25/h11-12H,3-9H2,1-2H3,(H2,18,19,22,26)
• InChIKey: SMKMYUQOMTWRGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.334364
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6291833
• LogD (pH = 7.4): 1.6287032
• Log P: 1.6291906
• 摩尔折射率: 115.21 cm^3
• 极化性: 37.808098 Å^3
• 极化表面积: 110.51 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: 6
• 质子供体: 2
• Log P: 2.62
• LOG S: -4.27
• 极化表面积: 110.51 Å^2
• 可自由旋转的化学键: 4