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

• ChemBase编号: 402739
• 分子式: C20H20N6
• 平均质量: 344.413
• 单一同位素质量: 344.17494467
• SMILES: n1c(n[nH]c1CCn1c(ncc1)C(c1ccccc1)C)c1cnccc1
• Canonical SMILES: CC(c1nccn1CCc1[nH]nc(n1)c1cccnc1)c1ccccc1
• InChI: InChI=1S/C20H20N6/c1-15(16-6-3-2-4-7-16)20-22-11-13-26(20)12-9-18-23-19(25-24-18)17-8-5-10-21-14-17/h2-8,10-11,13-15H,9,12H2,1H3,(H,23,24,25)
• InChIKey: RJIIQXRJJPFXBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.525472
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5184863
• LogD (pH = 7.4): 3.3833578
• Log P: 3.4725914
• 摩尔折射率: 112.4013 cm^3
• 极化性: 38.769234 Å^3
• 极化表面积: 72.28 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: 4
• 质子供体: 1
• Log P: 2.72
• LOG S: -4.03
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6