1-{2-[1-cyclohexyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-1,3-benzodiazole

• ChemBase编号: 422476
• 分子式: C20H24N8
• 平均质量: 376.45816
• 单一同位素质量: 376.21239281
• SMILES: n1c(nn(c1CCn1cnc2c1cccc2)C1CCCCC1)Cn1ncnc1
• Canonical SMILES: C1CCC(CC1)n1nc(nc1CCn1cnc2c1cccc2)Cn1cncn1
• InChI: InChI=1S/C20H24N8/c1-2-6-16(7-3-1)28-20(24-19(25-28)12-27-14-21-13-23-27)10-11-26-15-22-17-8-4-5-9-18(17)26/h4-5,8-9,13-16H,1-3,6-7,10-12H2
• InChIKey: WQRCHTYTXGLGIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[1-cyclohexyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-1,3-benzodiazole
• IUPAC传统名: 1-{2-[2-cyclohexyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]ethyl}-1,3-benzodiazole
• 别名: 1-{2-[1-cyclohexyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.453547
• LogD (pH = 7.4): 2.7614791
• Log P: 2.7679393
• 摩尔折射率: 129.7967 cm^3
• 极化性: 41.20495 Å^3
• 极化表面积: 79.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.91
• 极化表面积: 79.24 Å^2
• 可自由旋转的化学键: 6