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

• ChemBase编号: 506559
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: N1(C(=O)c2ccc(n3cnnc3)cc2)C(CN(c2ccc(cc2)C)CC1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(C(C1)C)C(=O)c1ccc(cc1)n1cnnc1
• InChI: InChI=1S/C21H23N5O/c1-16-3-7-19(8-4-16)24-11-12-26(17(2)13-24)21(27)18-5-9-20(10-6-18)25-14-22-23-15-25/h3-10,14-15,17H,11-13H2,1-2H3
• InChIKey: ORUJDEOHACBPSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7281213
• LogD (pH = 7.4): 2.7420075
• Log P: 2.7421873
• 摩尔折射率: 119.103 cm^3
• 极化性: 40.343967 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