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

• ChemBase编号: 861221
• 分子式: C19H21N7
• 平均质量: 347.41694
• 单一同位素质量: 347.18584371
• SMILES: c1(c2nc([nH]c2)C)n(cnc1c1ccccc1)Cc1n(cnn1)CCC
• Canonical SMILES: CCCn1cnnc1Cn1cnc(c1c1c[nH]c(n1)C)c1ccccc1
• InChI: InChI=1S/C19H21N7/c1-3-9-25-13-22-24-17(25)11-26-12-21-18(15-7-5-4-6-8-15)19(26)16-10-20-14(2)23-16/h4-8,10,12-13H,3,9,11H2,1-2H3,(H,20,23)
• InChIKey: CEJARJKXECNEAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.642026
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2220325
• LogD (pH = 7.4): 1.8710985
• Log P: 1.8909234
• 摩尔折射率: 101.9908 cm^3
• 极化性: 40.38711 Å^3
• 极化表面积: 77.21 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: 1.48
• LOG S: -3.0
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 6