3-cyclopentyl-1-[(4-methylphenyl)methyl]-5-[3-(1H-1,2,4-triazol-1-yl)propyl]-1H-1,2,4-triazole

• ChemBase编号: 677872
• 分子式: C20H26N6
• 平均质量: 350.46064
• 单一同位素质量: 350.22189486
• SMILES: n1c(nn(c1CCCn1ncnc1)Cc1ccc(cc1)C)C1CCCC1
• Canonical SMILES: Cc1ccc(cc1)Cn1nc(nc1CCCn1cncn1)C1CCCC1
• InChI: InChI=1S/C20H26N6/c1-16-8-10-17(11-9-16)13-26-19(7-4-12-25-15-21-14-22-25)23-20(24-26)18-5-2-3-6-18/h8-11,14-15,18H,2-7,12-13H2,1H3
• InChIKey: OYPKWVAGTQHZKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9099724
• LogD (pH = 7.4): 3.910621
• Log P: 3.9106293
• 摩尔折射率: 126.4864 cm^3
• 极化性: 38.65511 Å^3
• 极化表面积: 61.42 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: 4
• 质子供体: 0
• Log P: 2.82
• LOG S: -4.16
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 7