3-{[4-phenyl-5-(2-phenylethyl)-1H-imidazol-1-yl]methyl}-4-propyl-4H-1,2,4-triazole

• ChemBase编号: 639651
• 分子式: C23H25N5
• 平均质量: 371.4781
• 单一同位素质量: 371.21099583
• SMILES: n1(c(c(nc1)c1ccccc1)CCc1ccccc1)Cc1n(cnn1)CCC
• Canonical SMILES: CCCn1cnnc1Cn1cnc(c1CCc1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H25N5/c1-2-15-27-18-25-26-22(27)16-28-17-24-23(20-11-7-4-8-12-20)21(28)14-13-19-9-5-3-6-10-19/h3-12,17-18H,2,13-16H2,1H3
• InChIKey: JHOACOQNZOANCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-phenyl-5-(2-phenylethyl)-1H-imidazol-1-yl]methyl}-4-propyl-4H-1,2,4-triazole
• IUPAC传统名: 3-{[4-phenyl-5-(2-phenylethyl)imidazol-1-yl]methyl}-4-propyl-1,2,4-triazole
• 别名: 3-{[4-phenyl-5-(2-phenylethyl)-1H-imidazol-1-yl]methyl}-4-propyl-4H-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): 3.6494858
• LogD (pH = 7.4): 4.21298
• Log P: 4.2337084
• 摩尔折射率: 114.3233 cm^3
• 极化性: 44.000763 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.45
• LOG S: -4.86
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 8