5-[2-(1H-imidazol-5-yl)-1-(1H-pyrrol-1-yl)ethyl]-3-methyl-1-(3-methylphenyl)-1H-1,2,4-triazole

• ChemBase编号: 710038
• 分子式: C19H20N6
• 平均质量: 332.4023
• 单一同位素质量: 332.17494467
• SMILES: c1(n(nc(n1)C)c1cc(ccc1)C)C(n1cccc1)Cc1[nH]cnc1
• Canonical SMILES: Cc1cccc(c1)n1nc(nc1C(n1cccc1)Cc1cnc[nH]1)C
• InChI: InChI=1S/C19H20N6/c1-14-6-5-7-17(10-14)25-19(22-15(2)23-25)18(24-8-3-4-9-24)11-16-12-20-13-21-16/h3-10,12-13,18H,11H2,1-2H3,(H,20,21)
• InChIKey: XVJFRBDWVPRONC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(1H-imidazol-5-yl)-1-(1H-pyrrol-1-yl)ethyl]-3-methyl-1-(3-methylphenyl)-1H-1,2,4-triazole
• IUPAC传统名: 5-[2-(3H-imidazol-4-yl)-1-(pyrrol-1-yl)ethyl]-3-methyl-1-(3-methylphenyl)-1,2,4-triazole
• 别名: 5-[2-(1H-imidazol-5-yl)-1-(1H-pyrrol-1-yl)ethyl]-3-methyl-1-(3-methylphenyl)-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 13.266715
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4568717
• LogD (pH = 7.4): 3.0031676
• Log P: 3.1517003
• 摩尔折射率: 98.9101 cm^3
• 极化性: 37.284546 Å^3
• 极化表面积: 64.32 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: 3
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.0
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 5