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

• ChemBase编号: 576790
• 分子式: C16H24N10O
• 平均质量: 372.42816
• 单一同位素质量: 372.21345544
• SMILES: n1(nnc(n1)C)C12CC3(NC(=O)Nc4n(nnn4)CC)CC(C2)CC(C1)C3
• Canonical SMILES: CCn1nnnc1NC(=O)NC12CC3CC(C1)CC(C2)(C3)n1nnc(n1)C
• InChI: InChI=1S/C16H24N10O/c1-3-25-13(20-22-24-25)17-14(27)18-15-5-11-4-12(6-15)8-16(7-11,9-15)26-21-10(2)19-23-26/h11-12H,3-9H2,1-2H3,(H2,17,18,20,24,27)
• InChIKey: RWFLZHPUACKUST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.788238
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.9363422
• LogD (pH = 7.4): 0.9197634
• Log P: 0.93655807
• 摩尔折射率: 123.0364 cm^3
• 极化性: 35.973454 Å^3
• 极化表面积: 128.33 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: 7
• 质子供体: 2
• Log P: 1.82
• LOG S: -3.47
• 极化表面积: 128.33 Å^2
• 可自由旋转的化学键: 4