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

• ChemBase编号: 400495
• 分子式: C18H19N7
• 平均质量: 333.39036
• 单一同位素质量: 333.17019364
• SMILES: c1(c2ncnn2CC)c(ncn1CCc1nc[nH]c1)c1ccccc1
• Canonical SMILES: CCn1ncnc1c1n(cnc1c1ccccc1)CCc1c[nH]cn1
• InChI: InChI=1S/C18H19N7/c1-2-25-18(21-12-23-25)17-16(14-6-4-3-5-7-14)22-13-24(17)9-8-15-10-19-11-20-15/h3-7,10-13H,2,8-9H2,1H3,(H,19,20)
• InChIKey: HPAHVMKPFOUNTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.433654
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1950953
• LogD (pH = 7.4): 2.007943
• Log P: 2.078935
• 摩尔折射率: 118.2235 cm^3
• 极化性: 37.838684 Å^3
• 极化表面积: 77.21 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: 2.56
• LOG S: -3.82
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 6