1-[(2-fluorophenyl)methyl]-N-[2-(pyridin-3-yloxy)propyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 504724
• 分子式: C18H18FN5O2
• 平均质量: 355.3662232
• 单一同位素质量: 355.14445306
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)NCC(Oc1cnccc1)C
• Canonical SMILES: CC(Oc1cccnc1)CNC(=O)c1nnn(c1)Cc1ccccc1F
• InChI: InChI=1S/C18H18FN5O2/c1-13(26-15-6-4-8-20-10-15)9-21-18(25)17-12-24(23-22-17)11-14-5-2-3-7-16(14)19/h2-8,10,12-13H,9,11H2,1H3,(H,21,25)
• InChIKey: BBBOATHMRWBCGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-N-[2-(pyridin-3-yloxy)propyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-N-[2-(pyridin-3-yloxy)propyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-fluorobenzyl)-N-[2-(3-pyridinyloxy)propyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.689168
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.122702
• LogD (pH = 7.4): 2.189563
• Log P: 2.1905239
• 摩尔折射率: 104.5646 cm^3
• 极化性: 35.080814 Å^3
• 极化表面积: 81.93 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: 6
• 质子供体: 1
• Log P: 1.94
• LOG S: -4.51
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7