2-(2-acetyl-4,5-dimethoxyphenyl)-1-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}ethan-1-one

• ChemBase编号: 342976
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c12n(c(nn1)C)C(CN(C(=O)Cc1c(cc(c(c1)OC)OC)C(=O)C)C2)C
• Canonical SMILES: COc1cc(CC(=O)N2CC(C)n3c(C2)nnc3C)c(cc1OC)C(=O)C
• InChI: InChI=1S/C19H24N4O4/c1-11-9-22(10-18-21-20-13(3)23(11)18)19(25)7-14-6-16(26-4)17(27-5)8-15(14)12(2)24/h6,8,11H,7,9-10H2,1-5H3
• InChIKey: MUSOZPCGRWJEGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-acetyl-4,5-dimethoxyphenyl)-1-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}ethan-1-one
• IUPAC传统名: 2-(2-acetyl-4,5-dimethoxyphenyl)-1-{3,5-dimethyl-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}ethanone
• 别名: 1-{2-[2-(3,5-dimethyl-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-2-oxoethyl]-4,5-dimethoxyphenyl}ethanone

理论计算性质

JChem

• Acid pKa: 16.033157
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.19625178
• LogD (pH = 7.4): -0.19578853
• Log P: -0.19578263
• 摩尔折射率: 101.2082 cm^3
• 极化性: 37.969532 Å^3
• 极化表面积: 86.55 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: 0
• Log P: 0.44
• LOG S: -2.29
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 5