8-[5-(1H-imidazol-4-ylmethyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-1-yl]quinoline

• ChemBase编号: 379734
• 分子式: C19H20N6
• 平均质量: 332.4023
• 单一同位素质量: 332.17494467
• SMILES: n1(c(nc(n1)CC(C)C)Cc1nc[nH]c1)c1c2ncccc2ccc1
• Canonical SMILES: CC(Cc1nn(c(n1)Cc1c[nH]cn1)c1cccc2c1nccc2)C
• InChI: InChI=1S/C19H20N6/c1-13(2)9-17-23-18(10-15-11-20-12-22-15)25(24-17)16-7-3-5-14-6-4-8-21-19(14)16/h3-8,11-13H,9-10H2,1-2H3,(H,20,22)
• InChIKey: UZXSZMJZIJIGBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[5-(1H-imidazol-4-ylmethyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-1-yl]quinoline
• IUPAC传统名: 8-[5-(1H-imidazol-4-ylmethyl)-3-(2-methylpropyl)-1,2,4-triazol-1-yl]quinoline
• 别名: 8-[5-(1H-imidazol-4-ylmethyl)-3-isobutyl-1H-1,2,4-triazol-1-yl]quinoline

理论计算性质

JChem

• Acid pKa: 13.585058
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7304814
• LogD (pH = 7.4): 3.5343118
• Log P: 3.583532
• 摩尔折射率: 97.6614 cm^3
• 极化性: 38.62842 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.21
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5