7-(2-chloro-6-fluoro-3-methylbenzoyl)-3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine

• ChemBase编号: 453762
• 分子式: C15H16ClFN4O
• 平均质量: 322.7651432
• 单一同位素质量: 322.09966705
• SMILES: c12n(c(nn1)C)C(CN(C(=O)c1c(c(ccc1F)C)Cl)C2)C
• Canonical SMILES: Fc1ccc(c(c1C(=O)N1CC(C)n2c(C1)nnc2C)Cl)C
• InChI: InChI=1S/C15H16ClFN4O/c1-8-4-5-11(17)13(14(8)16)15(22)20-6-9(2)21-10(3)18-19-12(21)7-20/h4-5,9H,6-7H2,1-3H3
• InChIKey: UWHSHUUGTRRUBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-chloro-6-fluoro-3-methylbenzoyl)-3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine
• IUPAC传统名: 7-(2-chloro-6-fluoro-3-methylbenzoyl)-3,5-dimethyl-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazine
• 别名: 7-(2-chloro-6-fluoro-3-methylbenzoyl)-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8414459
• LogD (pH = 7.4): 1.841909
• Log P: 1.841915
• 摩尔折射率: 83.89 cm^3
• 极化性: 30.52076 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.53
• LOG S: -2.01
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 1