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

• ChemBase编号: 844818
• 分子式: C21H18N8
• 平均质量: 382.42122
• 单一同位素质量: 382.16544262
• SMILES: c1(n(cnc1c1ccccc1)Cc1c(n2ncnc2)nccc1)c1c(nc[nH]1)C
• Canonical SMILES: Cc1nc[nH]c1c1n(cnc1c1ccccc1)Cc1cccnc1n1cncn1
• InChI: InChI=1S/C21H18N8/c1-15-18(25-12-24-15)20-19(16-6-3-2-4-7-16)26-14-28(20)10-17-8-5-9-23-21(17)29-13-22-11-27-29/h2-9,11-14H,10H2,1H3,(H,24,25)
• InChIKey: LHGJGQYGFLZHMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.035242
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5011762
• LogD (pH = 7.4): 2.0947034
• Log P: 2.1122124
• 摩尔折射率: 111.4162 cm^3
• 极化性: 43.6183 Å^3
• 极化表面积: 90.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.58
• 极化表面积: 90.1 Å^2
• 可自由旋转的化学键: 5