5-(1-cyclohexyl-3-methyl-1H-1,2,4-triazol-5-yl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxylic acid

• ChemBase编号: 827607
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(c2n(nc(n2)C)C2CCCCC2)c(=O)c(cn(c1)C(C)C)C(=O)O
• Canonical SMILES: CC(n1cc(c(=O)c(c1)C(=O)O)c1nc(nn1C1CCCCC1)C)C
• InChI: InChI=1S/C18H24N4O3/c1-11(2)21-9-14(16(23)15(10-21)18(24)25)17-19-12(3)20-22(17)13-7-5-4-6-8-13/h9-11,13H,4-8H2,1-3H3,(H,24,25)
• InChIKey: CHLWXHDFGFUVQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-cyclohexyl-3-methyl-1H-1,2,4-triazol-5-yl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxylic acid
• IUPAC传统名: 5-(2-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)-1-isopropyl-4-oxopyridine-3-carboxylic acid
• 别名: 5-(1-cyclohexyl-3-methyl-1H-1,2,4-triazol-5-yl)-1-isopropyl-4-oxo-1,4-dihydropyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8831954
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5501244
• LogD (pH = 7.4): -0.078648545
• Log P: 3.172802
• 摩尔折射率: 105.7982 cm^3
• 极化性: 35.45462 Å^3
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.89
• LOG S: -2.93
• 极化表面积: 90.01 Å^2
• 可自由旋转的化学键: 4