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

• ChemBase编号: 440512
• 分子式: C18H17FN4O
• 平均质量: 324.3521832
• 单一同位素质量: 324.1386394
• SMILES: n1c(nncc1c1cc(F)ccc1)NCCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCNc1nncc(n1)c1cccc(c1)F
• InChI: InChI=1S/C18H17FN4O/c1-24-17-8-3-2-5-13(17)9-10-20-18-22-16(12-21-23-18)14-6-4-7-15(19)11-14/h2-8,11-12H,9-10H2,1H3,(H,20,22,23)
• InChIKey: RFKYOXPOVQGLDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -4.92
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 4.1

JChem

• 摩尔折射率: 93.5368 cm^3
• 极化性: 35.11624 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
• Acid pKa: 13.759183
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2526703
• LogD (pH = 7.4): 3.252769
• Log P: 3.2527704