3-(2-phenylethyl)-5-{1-[2-(propan-2-yl)-1H-imidazol-1-yl]ethyl}-1H-1,2,4-triazole

• ChemBase编号: 790782
• 分子式: C18H23N5
• 平均质量: 309.40872
• 单一同位素质量: 309.19534576
• SMILES: c1(nc(n[nH]1)CCc1ccccc1)C(n1c(ncc1)C(C)C)C
• Canonical SMILES: CC(c1nccn1C(c1[nH]nc(n1)CCc1ccccc1)C)C
• InChI: InChI=1S/C18H23N5/c1-13(2)18-19-11-12-23(18)14(3)17-20-16(21-22-17)10-9-15-7-5-4-6-8-15/h4-8,11-14H,9-10H2,1-3H3,(H,20,21,22)
• InChIKey: REDQUUFXUCPYAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-phenylethyl)-5-{1-[2-(propan-2-yl)-1H-imidazol-1-yl]ethyl}-1H-1,2,4-triazole
• IUPAC传统名: 3-[1-(2-isopropylimidazol-1-yl)ethyl]-5-(2-phenylethyl)-2H-1,2,4-triazole
• 别名: 5-[1-(2-isopropyl-1H-imidazol-1-yl)ethyl]-3-(2-phenylethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 9.591866
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2372599
• LogD (pH = 7.4): 4.124714
• Log P: 4.2659435
• 摩尔折射率: 92.7939 cm^3
• 极化性: 34.830914 Å^3
• 极化表面积: 59.39 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: 3
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.07
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6