1-{5-[1-cyclohexyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]-1H-pyrazol-3-yl}ethan-1-one

• ChemBase编号: 521300
• 分子式: C16H20N8O
• 平均质量: 340.383
• 单一同位素质量: 340.1760073
• SMILES: c1(c2cc(n[nH]2)C(=O)C)n(nc(n1)Cn1ncnc1)C1CCCCC1
• Canonical SMILES: CC(=O)c1n[nH]c(c1)c1nc(nn1C1CCCCC1)Cn1cncn1
• InChI: InChI=1S/C16H20N8O/c1-11(25)13-7-14(21-20-13)16-19-15(8-23-10-17-9-18-23)22-24(16)12-5-3-2-4-6-12/h7,9-10,12H,2-6,8H2,1H3,(H,20,21)
• InChIKey: UIYMRSYGBXFYQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[1-cyclohexyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]-1H-pyrazol-3-yl}ethan-1-one
• IUPAC传统名: 1-{5-[2-cyclohexyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1H-pyrazol-3-yl}ethanone
• 别名: 1-{5-[1-cyclohexyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]-1H-pyrazol-3-yl}ethanone

理论计算性质

JChem

• Acid pKa: 8.598917
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2448052
• LogD (pH = 7.4): 1.2194917
• Log P: 1.2453594
• 摩尔折射率: 126.0478 cm^3
• 极化性: 34.645275 Å^3
• 极化表面积: 107.17 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: 6
• 质子供体: 1
• Log P: 0.38
• LOG S: -2.01
• 极化表面积: 107.17 Å^2
• 可自由旋转的化学键: 5