2-cyclohexyl-5-(2,3-dihydro-1H-inden-2-yl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 753033
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: n12c(nc(n1)C1CCCCC1)[nH]c(cc2=O)C1Cc2c(C1)cccc2
• Canonical SMILES: O=c1cc([nH]c2n1nc(n2)C1CCCCC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H22N4O/c25-18-12-17(16-10-14-8-4-5-9-15(14)11-16)21-20-22-19(23-24(18)20)13-6-2-1-3-7-13/h4-5,8-9,12-13,16H,1-3,6-7,10-11H2,(H,21,22,23)
• InChIKey: PZBUUHCZBCDBHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexyl-5-(2,3-dihydro-1H-inden-2-yl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 2-cyclohexyl-5-(2,3-dihydro-1H-inden-2-yl)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• 别名: 2-cyclohexyl-5-(2,3-dihydro-1H-inden-2-yl)[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 10.528369
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.167411
• LogD (pH = 7.4): 5.167103
• Log P: 5.1674147
• 摩尔折射率: 100.1963 cm^3
• 极化性: 36.475006 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.72
• LOG S: -3.96
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 2