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

• ChemBase编号: 678024
• 分子式: C19H20N6
• 平均质量: 332.4023
• 单一同位素质量: 332.17494467
• SMILES: c1(nc(n[nH]1)CCc1ccccc1)C(n1cccc1)Cc1[nH]cnc1
• Canonical SMILES: c1ccc(cc1)CCc1n[nH]c(n1)C(n1cccc1)Cc1cnc[nH]1
• InChI: InChI=1S/C19H20N6/c1-2-6-15(7-3-1)8-9-18-22-19(24-23-18)17(25-10-4-5-11-25)12-16-13-20-14-21-16/h1-7,10-11,13-14,17H,8-9,12H2,(H,20,21)(H,22,23,24)
• InChIKey: KVIAULYYEFKKDR-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-(2-phenylethyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-[2-(3H-imidazol-4-yl)-1-(pyrrol-1-yl)ethyl]-5-(2-phenylethyl)-2H-1,2,4-triazole
• 别名: 5-[2-(1H-imidazol-5-yl)-1-(1H-pyrrol-1-yl)ethyl]-3-(2-phenylethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 9.682623
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4960034
• LogD (pH = 7.4): 3.04003
• Log P: 3.191087
• 摩尔折射率: 98.5175 cm^3
• 极化性: 36.60643 Å^3
• 极化表面积: 75.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.96
• LOG S: -3.3
• 极化表面积: 75.18 Å^2
• 可自由旋转的化学键: 7