5-(3-fluorophenyl)-N-[(3-methoxyphenyl)methyl]-N-methyl-1,2,4-triazin-3-amine

• ChemBase编号: 787718
• 分子式: C18H17FN4O
• 平均质量: 324.3521832
• 单一同位素质量: 324.1386394
• SMILES: c1(nc(c2cc(F)ccc2)cnn1)N(Cc1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)CN(c1nncc(n1)c1cccc(c1)F)C
• InChI: InChI=1S/C18H17FN4O/c1-23(12-13-5-3-8-16(9-13)24-2)18-21-17(11-20-22-18)14-6-4-7-15(19)10-14/h3-11H,12H2,1-2H3
• InChIKey: WMIYQHSWSXWHFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-fluorophenyl)-N-[(3-methoxyphenyl)methyl]-N-methyl-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(3-fluorophenyl)-N-[(3-methoxyphenyl)methyl]-N-methyl-1,2,4-triazin-3-amine
• 别名: 5-(3-fluorophenyl)-N-(3-methoxybenzyl)-N-methyl-1,2,4-triazin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5992985
• LogD (pH = 7.4): 3.5993738
• Log P: 3.5993748
• 摩尔折射率: 93.0166 cm^3
• 极化性: 35.189133 Å^3
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.75
• LOG S: -3.96
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 4