3-{[5-(3-fluorophenyl)-1,2,4-triazin-3-yl](methyl)amino}-1-phenylpropan-1-ol

• ChemBase编号: 413857
• 分子式: C19H19FN4O
• 平均质量: 338.3787632
• 单一同位素质量: 338.15428947
• SMILES: c1(nc(c2cc(F)ccc2)cnn1)N(CCC(c1ccccc1)O)C
• Canonical SMILES: Fc1cccc(c1)c1cnnc(n1)N(CCC(c1ccccc1)O)C
• InChI: InChI=1S/C19H19FN4O/c1-24(11-10-18(25)14-6-3-2-4-7-14)19-22-17(13-21-23-19)15-8-5-9-16(20)12-15/h2-9,12-13,18,25H,10-11H2,1H3
• InChIKey: VNIGAHTUSIWYAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[5-(3-fluorophenyl)-1,2,4-triazin-3-yl](methyl)amino}-1-phenylpropan-1-ol
• IUPAC传统名: 3-{[5-(3-fluorophenyl)-1,2,4-triazin-3-yl](methyl)amino}-1-phenylpropan-1-ol
• 别名: 3-[[5-(3-fluorophenyl)-1,2,4-triazin-3-yl](methyl)amino]-1-phenyl-1-propanol

理论计算性质

JChem

• Acid pKa: 14.442648
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.186586
• LogD (pH = 7.4): 3.1866698
• Log P: 3.186671
• 摩尔折射率: 97.3813 cm^3
• 极化性: 36.973225 Å^3
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.27
• LOG S: -4.77
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 6