2-methyl-4-(2-methylphenyl)-1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperazine

• ChemBase编号: 777833
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: N1(C(=O)c2ccc(c3nc[nH]n3)cc2)C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: CC1CN(CCN1C(=O)c1ccc(cc1)c1n[nH]cn1)c1ccccc1C
• InChI: InChI=1S/C21H23N5O/c1-15-5-3-4-6-19(15)25-11-12-26(16(2)13-25)21(27)18-9-7-17(8-10-18)20-22-14-23-24-20/h3-10,14,16H,11-13H2,1-2H3,(H,22,23,24)
• InChIKey: YVDZGHBUVHTXIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(2-methylphenyl)-1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperazine
• IUPAC传统名: 2-methyl-4-(2-methylphenyl)-1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperazine
• 别名: 2-methyl-4-(2-methylphenyl)-1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperazine

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.98
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3

JChem

• 质子供体: 1
• LogD (pH = 5.5): 3.9372475
• LogD (pH = 7.4): 3.9418197
• Log P: 3.9457996
• 摩尔折射率: 119.211 cm^3
• 极化性: 40.33985 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.439735
• 质子受体: 4