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

• ChemBase编号: 582396
• 分子式: C18H17FN4O
• 平均质量: 324.3521832
• 单一同位素质量: 324.1386394
• SMILES: n1c(nncc1c1ccc(cc1)OC)NCCc1ccc(F)cc1
• Canonical SMILES: COc1ccc(cc1)c1cnnc(n1)NCCc1ccc(cc1)F
• InChI: InChI=1S/C18H17FN4O/c1-24-16-8-4-14(5-9-16)17-12-21-23-18(22-17)20-11-10-13-2-6-15(19)7-3-13/h2-9,12H,10-11H2,1H3,(H,20,22,23)
• InChIKey: CGGGKSVMWAASRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.773187
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2525978
• LogD (pH = 7.4): 3.252768
• Log P: 3.2527704
• 摩尔折射率: 93.5368 cm^3
• 极化性: 35.11101 Å^3
• 极化表面积: 59.93 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: 4.24
• LOG S: -4.76
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 5