2-methyl-4-(2-methylphenyl)-1-[2-(1H-1,2,4-triazol-1-yl)benzoyl]piperazine

• ChemBase编号: 704525
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: C(=O)(N1C(CN(c2c(C)cccc2)CC1)C)c1c(n2ncnc2)cccc1
• Canonical SMILES: CC1CN(CCN1C(=O)c1ccccc1n1ncnc1)c1ccccc1C
• InChI: InChI=1S/C21H23N5O/c1-16-7-3-5-9-19(16)24-11-12-25(17(2)13-24)21(27)18-8-4-6-10-20(18)26-15-22-14-23-26/h3-10,14-15,17H,11-13H2,1-2H3
• InChIKey: JJVWRJWJXBGILN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(2-methylphenyl)-1-[2-(1H-1,2,4-triazol-1-yl)benzoyl]piperazine
• IUPAC传统名: 2-methyl-4-(2-methylphenyl)-1-[2-(1,2,4-triazol-1-yl)benzoyl]piperazine
• 别名: 2-methyl-4-(2-methylphenyl)-1-[2-(1H-1,2,4-triazol-1-yl)benzoyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3302221
• LogD (pH = 7.4): 3.3386645
• Log P: 3.3387733
• 摩尔折射率: 108.4742 cm^3
• 极化性: 40.338673 Å^3
• 极化表面积: 54.26 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: 3
• 质子供体: 0
• Log P: 1.7
• LOG S: -3.29
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3