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

• ChemBase编号: 610744
• 分子式: C22H23N5
• 平均质量: 357.45152
• 单一同位素质量: 357.19534576
• SMILES: n1(c(c(nc1)c1ccccc1)CCc1ccccc1)CC(n1ncnc1)C
• Canonical SMILES: CC(n1cncn1)Cn1cnc(c1CCc1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H23N5/c1-18(27-16-23-15-25-27)14-26-17-24-22(20-10-6-3-7-11-20)21(26)13-12-19-8-4-2-5-9-19/h2-11,15-18H,12-14H2,1H3
• InChIKey: APAORCLNTOQTIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.764097
• LogD (pH = 7.4): 4.3487535
• Log P: 4.37162
• 摩尔折射率: 119.6287 cm^3
• 极化性: 42.145237 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.78
• LOG S: -5.03
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 7