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

• ChemBase编号: 822845
• 分子式: C18H16ClFN4O
• 平均质量: 358.7972432
• 单一同位素质量: 358.09966705
• SMILES: n1c(nncc1c1cc(c(cc1)OC)F)NCCc1ccc(Cl)cc1
• Canonical SMILES: COc1ccc(cc1F)c1cnnc(n1)NCCc1ccc(cc1)Cl
• InChI: InChI=1S/C18H16ClFN4O/c1-25-17-7-4-13(10-15(17)20)16-11-22-24-18(23-16)21-9-8-12-2-5-14(19)6-3-12/h2-7,10-11H,8-9H2,1H3,(H,21,23,24)
• InChIKey: MPFDLFZVHMQIDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.766822
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8566842
• LogD (pH = 7.4): 3.8568132
• Log P: 3.856815
• 摩尔折射率: 98.3416 cm^3
• 极化性: 36.985847 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: 4.8
• LOG S: -5.3
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 5