5-(3-fluorophenyl)-3-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}-1,2,4-triazine

• ChemBase编号: 391118
• 分子式: C18H19FN6S
• 平均质量: 370.4470632
• 单一同位素质量: 370.13759386
• SMILES: c1(nc(c2cc(F)ccc2)cnn1)N1CCN(Cc2nc(sc2)C)CC1
• Canonical SMILES: Fc1cccc(c1)c1cnnc(n1)N1CCN(CC1)Cc1csc(n1)C
• InChI: InChI=1S/C18H19FN6S/c1-13-21-16(12-26-13)11-24-5-7-25(8-6-24)18-22-17(10-20-23-18)14-3-2-4-15(19)9-14/h2-4,9-10,12H,5-8,11H2,1H3
• InChIKey: DTJYWEIMPSPLJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8703289
• LogD (pH = 7.4): 2.4516165
• Log P: 2.4674952
• 摩尔折射率: 101.7304 cm^3
• 极化性: 38.54393 Å^3
• 极化表面积: 58.04 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: 1.91
• LOG S: -3.36
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 4