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

• ChemBase编号: 633237
• 分子式: C18H20N8
• 平均质量: 348.405
• 单一同位素质量: 348.18109268
• SMILES: c1(nc(n(n1)Cc1c(C)cccc1)CCn1cncc1)Cn1ncnc1
• Canonical SMILES: Cc1ccccc1Cn1nc(nc1CCn1ccnc1)Cn1ncnc1
• InChI: InChI=1S/C18H20N8/c1-15-4-2-3-5-16(15)10-26-18(6-8-24-9-7-19-13-24)22-17(23-26)11-25-14-20-12-21-25/h2-5,7,9,12-14H,6,8,10-11H2,1H3
• InChIKey: HNOCQJVODGVAMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1642573
• LogD (pH = 7.4): 1.739059
• Log P: 1.8146752
• 摩尔折射率: 122.4806 cm^3
• 极化性: 36.59635 Å^3
• 极化表面积: 79.24 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: 5
• 质子供体: 0
• Log P: 0.82
• LOG S: -2.44
• 极化表面积: 79.24 Å^2
• 可自由旋转的化学键: 7