1-(3,5-dimethylphenyl)-4-{1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperazin-2-one

• ChemBase编号: 359875
• 分子式: C23H25N5O2
• 平均质量: 403.4769
• 单一同位素质量: 403.20082507
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)N1CC(=O)N(c2cc(cc(c2)C)C)CC1
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)C(=O)c1nnn(c1)Cc1ccccc1C
• InChI: InChI=1S/C23H25N5O2/c1-16-10-17(2)12-20(11-16)28-9-8-26(15-22(28)29)23(30)21-14-27(25-24-21)13-19-7-5-4-6-18(19)3/h4-7,10-12,14H,8-9,13,15H2,1-3H3
• InChIKey: VFNKDIBFCHCWHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethylphenyl)-4-{1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperazin-2-one
• IUPAC传统名: 1-(3,5-dimethylphenyl)-4-{1-[(2-methylphenyl)methyl]-1,2,3-triazole-4-carbonyl}piperazin-2-one
• 别名: 1-(3,5-dimethylphenyl)-4-{[1-(2-methylbenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.289414
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5736363
• LogD (pH = 7.4): 3.5736363
• Log P: 3.5736363
• 摩尔折射率: 127.0632 cm^3
• 极化性: 43.182835 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.09
• LOG S: -4.87
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4