5-(3-chlorophenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]-1,2,4-triazine

• ChemBase编号: 378271
• 分子式: C19H17ClFN5
• 平均质量: 369.8231832
• 单一同位素质量: 369.11565147
• SMILES: c1(nc(c2cc(Cl)ccc2)cnn1)N1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)c1nncc(n1)c1cccc(c1)Cl
• InChI: InChI=1S/C19H17ClFN5/c20-15-3-1-2-14(12-15)18-13-22-24-19(23-18)26-10-8-25(9-11-26)17-6-4-16(21)5-7-17/h1-7,12-13H,8-11H2
• InChIKey: KAJZWRCXYSEFQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-chlorophenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]-1,2,4-triazine
• IUPAC传统名: 5-(3-chlorophenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]-1,2,4-triazine
• 别名: 5-(3-chlorophenyl)-3-[4-(4-fluorophenyl)-1-piperazinyl]-1,2,4-triazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.3744035
• LogD (pH = 7.4): 4.3748517
• Log P: 4.3748574
• 摩尔折射率: 103.2942 cm^3
• 极化性: 38.638973 Å^3
• 极化表面积: 45.15 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: 4.28
• LOG S: -5.78
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 3