1-cyclohexyl-5-[4-(1H-pyrazol-1-yl)phenyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

• ChemBase编号: 513693
• 分子式: C20H22N8
• 平均质量: 374.44228
• 单一同位素质量: 374.19674274
• SMILES: n1(c(nc(n1)Cn1ncnc1)c1ccc(n2nccc2)cc1)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)n1nc(nc1c1ccc(cc1)n1cccn1)Cn1ncnc1
• InChI: InChI=1S/C20H22N8/c1-2-5-18(6-3-1)28-20(24-19(25-28)13-26-15-21-14-23-26)16-7-9-17(10-8-16)27-12-4-11-22-27/h4,7-12,14-15,18H,1-3,5-6,13H2
• InChIKey: DADFDYHBEQQCAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-5-[4-(1H-pyrazol-1-yl)phenyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-cyclohexyl-5-[4-(pyrazol-1-yl)phenyl]-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole
• 别名: 1-cyclohexyl-5-[4-(1H-pyrazol-1-yl)phenyl]-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): 3.1980762
• LogD (pH = 7.4): 3.1983662
• Log P: 3.1983697
• 摩尔折射率: 140.8138 cm^3
• 极化性: 41.113472 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: 2.85
• LOG S: -4.36
• 极化表面积: 79.24 Å^2
• 可自由旋转的化学键: 5