5-(4-fluorophenyl)-N-[3-(pyridin-3-yloxy)propyl]-1,2,4-triazin-3-amine

• ChemBase编号: 862495
• 分子式: C17H16FN5O
• 平均质量: 325.3402432
• 单一同位素质量: 325.13388838
• SMILES: n1c(nncc1c1ccc(cc1)F)NCCCOc1cnccc1
• Canonical SMILES: Fc1ccc(cc1)c1cnnc(n1)NCCCOc1cccnc1
• InChI: InChI=1S/C17H16FN5O/c18-14-6-4-13(5-7-14)16-12-21-23-17(22-16)20-9-2-10-24-15-3-1-8-19-11-15/h1,3-8,11-12H,2,9-10H2,(H,20,22,23)
• InChIKey: DJRBJGSXNQBWPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-fluorophenyl)-N-[3-(pyridin-3-yloxy)propyl]-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(4-fluorophenyl)-N-[3-(pyridin-3-yloxy)propyl]-1,2,4-triazin-3-amine
• 别名: 5-(4-fluorophenyl)-N-[3-(3-pyridinyloxy)propyl]-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 13.8342905
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8136337
• LogD (pH = 7.4): 1.8826697
• Log P: 1.8836442
• 摩尔折射率: 90.9667 cm^3
• 极化性: 34.29842 Å^3
• 极化表面积: 72.82 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: 5
• 质子供体: 1
• Log P: 3.31
• LOG S: -4.24
• 极化表面积: 72.82 Å^2
• 可自由旋转的化学键: 7