3-(3,4-dimethylpiperazin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazine

• ChemBase编号: 540408
• 分子式: C16H20FN5O
• 平均质量: 317.3613032
• 单一同位素质量: 317.16518851
• SMILES: c1(N2CC(N(CC2)C)C)nc(c2cc(c(cc2)OC)F)cnn1
• Canonical SMILES: COc1ccc(cc1F)c1cnnc(n1)N1CCN(C(C1)C)C
• InChI: InChI=1S/C16H20FN5O/c1-11-10-22(7-6-21(11)2)16-19-14(9-18-20-16)12-4-5-15(23-3)13(17)8-12/h4-5,8-9,11H,6-7,10H2,1-3H3
• InChIKey: BCICZEPLOGZQRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethylpiperazin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazine
• IUPAC传统名: 3-(3,4-dimethylpiperazin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazine
• 别名: 3-(3,4-dimethyl-1-piperazinyl)-5-(3-fluoro-4-methoxyphenyl)-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): 0.051383227
• LogD (pH = 7.4): 1.7259489
• Log P: 2.1385963
• 摩尔折射率: 88.8729 cm^3
• 极化性: 33.767 Å^3
• 极化表面积: 54.38 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: 5
• 质子供体: 0
• Log P: 1.54
• LOG S: -2.02
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 2