1-(2,3-dimethylphenyl)-4-{[4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]methyl}piperazine

• ChemBase编号: 442645
• 分子式: C21H24FN5
• 平均质量: 365.4471632
• 单一同位素质量: 365.20157401
• SMILES: c1(n(cnn1)c1ccc(cc1)F)CN1CCN(c2c(c(ccc2)C)C)CC1
• Canonical SMILES: Fc1ccc(cc1)n1cnnc1CN1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C21H24FN5/c1-16-4-3-5-20(17(16)2)26-12-10-25(11-13-26)14-21-24-23-15-27(21)19-8-6-18(22)7-9-19/h3-9,15H,10-14H2,1-2H3
• InChIKey: BKMWRBTYAZAOAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dimethylphenyl)-4-{[4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]methyl}piperazine
• IUPAC传统名: 1-(2,3-dimethylphenyl)-4-{[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl}piperazine
• 别名: 1-(2,3-dimethylphenyl)-4-{[4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]methyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0589519
• LogD (pH = 7.4): 3.6803026
• Log P: 3.6983063
• 摩尔折射率: 118.9397 cm^3
• 极化性: 40.4488 Å^3
• 极化表面积: 37.19 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: 3
• 质子供体: 0
• Log P: 4.49
• LOG S: -4.69
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4