4-{5-[2-(5-butyl-4-phenyl-1H-imidazol-1-yl)ethyl]-1H-1,2,4-triazol-3-yl}pyridine

• ChemBase编号: 522629
• 分子式: C22H24N6
• 平均质量: 372.46616
• 单一同位素质量: 372.2062448
• SMILES: n1c(c(n(c1)CCc1nc(n[nH]1)c1ccncc1)CCCC)c1ccccc1
• Canonical SMILES: CCCCc1n(cnc1c1ccccc1)CCc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C22H24N6/c1-2-3-9-19-21(17-7-5-4-6-8-17)24-16-28(19)15-12-20-25-22(27-26-20)18-10-13-23-14-11-18/h4-8,10-11,13-14,16H,2-3,9,12,15H2,1H3,(H,25,26,27)
• InChIKey: ANLVYLOMZGWNPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[2-(5-butyl-4-phenyl-1H-imidazol-1-yl)ethyl]-1H-1,2,4-triazol-3-yl}pyridine
• IUPAC传统名: 4-{5-[2-(5-butyl-4-phenylimidazol-1-yl)ethyl]-1H-1,2,4-triazol-3-yl}pyridine
• 别名: 4-{5-[2-(5-butyl-4-phenyl-1H-imidazol-1-yl)ethyl]-1H-1,2,4-triazol-3-yl}pyridine

理论计算性质

JChem

• Acid pKa: 10.023582
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.75505
• LogD (pH = 7.4): 4.400252
• Log P: 4.426226
• 摩尔折射率: 122.3041 cm^3
• 极化性: 43.848072 Å^3
• 极化表面积: 72.28 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: 4
• 质子供体: 1
• Log P: 3.81
• LOG S: -5.17
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8