3-(2-phenylethyl)-5-[3-(1H-1,2,4-triazol-1-yl)adamantan-1-yl]-1H-1,2,4-triazole

• ChemBase编号: 754168
• 分子式: C22H26N6
• 平均质量: 374.48204
• 单一同位素质量: 374.22189486
• SMILES: C12(c3nc(n[nH]3)CCc3ccccc3)CC3(n4ncnc4)CC(C2)CC(C1)C3
• Canonical SMILES: c1ccc(cc1)CCc1n[nH]c(n1)C12CC3CC(C1)CC(C2)(C3)n1cncn1
• InChI: InChI=1S/C22H26N6/c1-2-4-16(5-3-1)6-7-19-25-20(27-26-19)21-9-17-8-18(10-21)12-22(11-17,13-21)28-15-23-14-24-28/h1-5,14-15,17-18H,6-13H2,(H,25,26,27)
• InChIKey: XLGSQKJPSBSWCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.144104
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7822087
• LogD (pH = 7.4): 3.782056
• Log P: 3.7828238
• 摩尔折射率: 120.6084 cm^3
• 极化性: 40.96423 Å^3
• 极化表面积: 72.28 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: 4
• 质子供体: 1
• Log P: 3.37
• LOG S: -4.81
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5