1-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-3-(2-ethyl-1H-imidazol-1-yl)propan-1-one

• ChemBase编号: 780643
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: c12n(c(nn1)C)C(CN(C(=O)CCn1c(ncc1)CC)C2)C
• Canonical SMILES: CCc1nccn1CCC(=O)N1CC(C)n2c(C1)nnc2C
• InChI: InChI=1S/C15H22N6O/c1-4-13-16-6-8-19(13)7-5-15(22)20-9-11(2)21-12(3)17-18-14(21)10-20/h6,8,11H,4-5,7,9-10H2,1-3H3
• InChIKey: HCUSWXWZQGZCHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-3-(2-ethyl-1H-imidazol-1-yl)propan-1-one
• IUPAC传统名: 1-{3,5-dimethyl-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-3-(2-ethylimidazol-1-yl)propan-1-one
• 别名: 7-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-3,5-dimethyl-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4264574
• LogD (pH = 7.4): -0.62897915
• Log P: -0.43203324
• 摩尔折射率: 84.2745 cm^3
• 极化性: 31.438665 Å^3
• 极化表面积: 68.84 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: 4
• 质子供体: 0
• Log P: -0.44
• LOG S: -2.34
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4