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

• ChemBase编号: 842444
• 分子式: C19H19FN4O
• 平均质量: 338.3787632
• 单一同位素质量: 338.15428947
• SMILES: c1(nc(c2c(F)cccc2)cnn1)N(C(c1c(OC)cccc1)C)C
• Canonical SMILES: COc1ccccc1C(N(c1nncc(n1)c1ccccc1F)C)C
• InChI: InChI=1S/C19H19FN4O/c1-13(14-8-5-7-11-18(14)25-3)24(2)19-22-17(12-21-23-19)15-9-4-6-10-16(15)20/h4-13H,1-3H3
• InChIKey: KHWAQSOSNBPHED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-fluorophenyl)-N-[1-(2-methoxyphenyl)ethyl]-N-methyl-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(2-fluorophenyl)-N-[1-(2-methoxyphenyl)ethyl]-N-methyl-1,2,4-triazin-3-amine
• 别名: 5-(2-fluorophenyl)-N-[1-(2-methoxyphenyl)ethyl]-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): 4.015928
• LogD (pH = 7.4): 4.0159497
• Log P: 4.0159497
• 摩尔折射率: 97.4354 cm^3
• 极化性: 37.036335 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: 4.05
• LOG S: -4.14
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 4