2-{1-cyclohexyl-5-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-1H-1,2,4-triazol-3-yl}acetamide

• ChemBase编号: 404989
• 分子式: C18H24N8O
• 平均质量: 368.43616
• 单一同位素质量: 368.20730743
• SMILES: c1(n(nc(n1)CC(=O)N)C1CCCCC1)c1nc2n(c(c1)C(C)C)ncn2
• Canonical SMILES: NC(=O)Cc1nn(c(n1)c1cc(C(C)C)n2c(n1)ncn2)C1CCCCC1
• InChI: InChI=1S/C18H24N8O/c1-11(2)14-8-13(22-18-20-10-21-26(14)18)17-23-16(9-15(19)27)24-25(17)12-6-4-3-5-7-12/h8,10-12H,3-7,9H2,1-2H3,(H2,19,27)
• InChIKey: MEAGTXNIEJNTHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-cyclohexyl-5-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-1H-1,2,4-triazol-3-yl}acetamide
• IUPAC传统名: 2-(1-cyclohexyl-5-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}-1,2,4-triazol-3-yl)acetamide
• 别名: 2-[1-cyclohexyl-5-(7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.545734
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7248769
• LogD (pH = 7.4): 2.7248776
• Log P: 2.7248776
• 摩尔折射率: 134.3622 cm^3
• 极化性: 38.334496 Å^3
• 极化表面积: 116.88 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: 1.43
• LOG S: -3.11
• 极化表面积: 116.88 Å^2
• 可自由旋转的化学键: 5