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

• ChemBase编号: 371141
• 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)NCCCOc1cnccc1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1F)NCCCOc1cccnc1
• InChI: InChI=1S/C18H18FN5O2/c19-16-7-2-1-5-14(16)12-24-13-17(22-23-24)18(25)21-9-4-10-26-15-6-3-8-20-11-15/h1-3,5-8,11,13H,4,9-10,12H2,(H,21,25)
• InChIKey: MTTBVULJVVICSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.721679
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7640505
• LogD (pH = 7.4): 1.8329179
• Log P: 1.8339087
• 摩尔折射率: 105.0112 cm^3
• 极化性: 35.08102 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.01
• LOG S: -4.46
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 8