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

• ChemBase编号: 586729
• 分子式: C16H22N8O
• 平均质量: 342.39888
• 单一同位素质量: 342.19165736
• SMILES: C12(n3ncnc3)CC3(NC(=O)Nc4[nH]c(nn4)C)CC(C2)CC(C1)C3
• Canonical SMILES: O=C(NC12CC3CC(C1)CC(C2)(C3)n1cncn1)Nc1nnc([nH]1)C
• InChI: InChI=1S/C16H22N8O/c1-10-19-13(23-22-10)20-14(25)21-15-3-11-2-12(4-15)6-16(5-11,7-15)24-9-17-8-18-24/h8-9,11-12H,2-7H2,1H3,(H3,19,20,21,22,23,25)
• InChIKey: GCGAYICLBGJUCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.800043
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.23478448
• LogD (pH = 7.4): -0.24912018
• Log P: -0.23395175
• 摩尔折射率: 104.7089 cm^3
• 极化性: 34.045074 Å^3
• 极化表面积: 113.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.21
• LOG S: -2.73
• 极化表面积: 113.41 Å^2
• 可自由旋转的化学键: 3