methyl 4-(4-{1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperazin-1-yl)benzoate

• ChemBase编号: 635979
• 分子式: C23H25N5O3
• 平均质量: 419.4763
• 单一同位素质量: 419.19573969
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)N1CCN(c2ccc(C(=O)OC)cc2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)c1nnn(c1)Cc1ccccc1C
• InChI: InChI=1S/C23H25N5O3/c1-17-5-3-4-6-19(17)15-28-16-21(24-25-28)22(29)27-13-11-26(12-14-27)20-9-7-18(8-10-20)23(30)31-2/h3-10,16H,11-15H2,1-2H3
• InChIKey: PXCQOOVPBLDENZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(4-{1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperazin-1-yl)benzoate
• IUPAC传统名: methyl 4-(4-{1-[(2-methylphenyl)methyl]-1,2,3-triazole-4-carbonyl}piperazin-1-yl)benzoate
• 别名: methyl 4-(4-{[1-(2-methylbenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-1-piperazinyl)benzoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6836514
• LogD (pH = 7.4): 3.6836836
• Log P: 3.683684
• 摩尔折射率: 130.0459 cm^3
• 极化性: 44.028957 Å^3
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.23
• LOG S: -4.93
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 5