1-(5-chloro-2-methylphenyl)-4-{1-[(4-methoxyphenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperazine

• ChemBase编号: 427244
• 分子式: C22H24ClN5O2
• 平均质量: 425.91126
• 单一同位素质量: 425.16185271
• SMILES: c1(nnn(c1)Cc1ccc(cc1)OC)C(=O)N1CCN(c2cc(ccc2C)Cl)CC1
• Canonical SMILES: COc1ccc(cc1)Cn1nnc(c1)C(=O)N1CCN(CC1)c1cc(Cl)ccc1C
• InChI: InChI=1S/C22H24ClN5O2/c1-16-3-6-18(23)13-21(16)26-9-11-27(12-10-26)22(29)20-15-28(25-24-20)14-17-4-7-19(30-2)8-5-17/h3-8,13,15H,9-12,14H2,1-2H3
• InChIKey: SPBSRPMFVBHDCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-chloro-2-methylphenyl)-4-{1-[(4-methoxyphenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperazine
• IUPAC传统名: 1-(5-chloro-2-methylphenyl)-4-{1-[(4-methoxyphenyl)methyl]-1,2,3-triazole-4-carbonyl}piperazine
• 别名: 1-(5-chloro-2-methylphenyl)-4-{[1-(4-methoxybenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.126499
• LogD (pH = 7.4): 4.1265793
• Log P: 4.1265807
• 摩尔折射率: 129.2886 cm^3
• 极化性: 43.996773 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.8
• LOG S: -5.2
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4