4-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl}-5-methyl-2-phenyl-1H-imidazole

• ChemBase编号: 589717
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1Cc2n(c(nn2)C)C(C1)C
• Canonical SMILES: O=C(c1nc([nH]c1C)c1ccccc1)N1CC(C)n2c(C1)nnc2C
• InChI: InChI=1S/C18H20N6O/c1-11-9-23(10-15-22-21-13(3)24(11)15)18(25)16-12(2)19-17(20-16)14-7-5-4-6-8-14/h4-8,11H,9-10H2,1-3H3,(H,19,20)
• InChIKey: USXSQPJALPPAPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl}-5-methyl-2-phenyl-1H-imidazole
• IUPAC传统名: 4-{3,5-dimethyl-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl}-5-methyl-2-phenyl-1H-imidazole
• 别名: 3,5-dimethyl-7-[(5-methyl-2-phenyl-1H-imidazol-4-yl)carbonyl]-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazine

理论计算性质

JChem

• Acid pKa: 10.554314
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0668155
• LogD (pH = 7.4): 1.0731077
• Log P: 1.0734589
• 摩尔折射率: 106.6617 cm^3
• 极化性: 35.943146 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.37
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 2