4-cyclohexyl-3-({4-[3-(1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazol-1-yl}methyl)-4H-1,2,4-triazole

• ChemBase编号: 449125
• 分子式: C20H22N8
• 平均质量: 374.44228
• 单一同位素质量: 374.19674274
• SMILES: c1(n(cnn1)C1CCCCC1)Cn1nnc(c1)c1cc(n2nccc2)ccc1
• Canonical SMILES: C1CCC(CC1)n1cnnc1Cn1nnc(c1)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C20H22N8/c1-2-7-17(8-3-1)27-15-21-24-20(27)14-26-13-19(23-25-26)16-6-4-9-18(12-16)28-11-5-10-22-28/h4-6,9-13,15,17H,1-3,7-8,14H2
• InChIKey: YCCVOZHUTKMSBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclohexyl-3-({4-[3-(1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazol-1-yl}methyl)-4H-1,2,4-triazole
• IUPAC传统名: 4-cyclohexyl-3-({4-[3-(pyrazol-1-yl)phenyl]-1,2,3-triazol-1-yl}methyl)-1,2,4-triazole
• 别名: 1-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-4-[3-(1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8804166
• LogD (pH = 7.4): 2.880784
• Log P: 2.8807888
• 摩尔折射率: 119.4658 cm^3
• 极化性: 41.822506 Å^3
• 极化表面积: 79.24 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: 5
• 质子供体: 0
• Log P: 2.64
• LOG S: -4.18
• 极化表面积: 79.24 Å^2
• 可自由旋转的化学键: 5