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

• ChemBase编号: 630940
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c12n(c(nn1)C)C(CN(C(=O)Cn1c(ncc1)c1ccccc1)C2)C
• Canonical SMILES: O=C(N1CC(C)n2c(C1)nnc2C)Cn1ccnc1c1ccccc1
• InChI: InChI=1S/C18H20N6O/c1-13-10-23(11-16-21-20-14(2)24(13)16)17(25)12-22-9-8-19-18(22)15-6-4-3-5-7-15/h3-9,13H,10-12H2,1-2H3
• InChIKey: YHHKZCKHYFMSFD-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}-2-(2-phenyl-1H-imidazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{3,5-dimethyl-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-2-(2-phenylimidazol-1-yl)ethanone
• 别名: 3,5-dimethyl-7-[(2-phenyl-1H-imidazol-1-yl)acetyl]-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): -0.03070197
• LogD (pH = 7.4): 0.51343393
• Log P: 0.5321237
• 摩尔折射率: 105.6091 cm^3
• 极化性: 36.22563 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.66
• LOG S: -2.22
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 3