5-(4-fluorophenyl)-N-{2-[4-(propan-2-yloxy)phenyl]ethyl}-1,2,4-triazin-3-amine

• ChemBase编号: 766310
• 分子式: C20H21FN4O
• 平均质量: 352.4053432
• 单一同位素质量: 352.16993953
• SMILES: n1c(nncc1c1ccc(cc1)F)NCCc1ccc(OC(C)C)cc1
• Canonical SMILES: CC(Oc1ccc(cc1)CCNc1nncc(n1)c1ccc(cc1)F)C
• InChI: InChI=1S/C20H21FN4O/c1-14(2)26-18-9-3-15(4-10-18)11-12-22-20-24-19(13-23-25-20)16-5-7-17(21)8-6-16/h3-10,13-14H,11-12H2,1-2H3,(H,22,24,25)
• InChIKey: SKIRJXIESHENEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-fluorophenyl)-N-{2-[4-(propan-2-yloxy)phenyl]ethyl}-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(4-fluorophenyl)-N-[2-(4-isopropoxyphenyl)ethyl]-1,2,4-triazin-3-amine
• 别名: 5-(4-fluorophenyl)-N-[2-(4-isopropoxyphenyl)ethyl]-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 13.771139
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.026002
• LogD (pH = 7.4): 4.026151
• Log P: 4.026153
• 摩尔折射率: 102.7042 cm^3
• 极化性: 38.795605 Å^3
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.93
• LOG S: -5.87
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 6