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

• ChemBase编号: 582971
• 分子式: C18H18FN5O
• 平均质量: 339.3668232
• 单一同位素质量: 339.14953844
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)NC(c1ccncc1)CC
• Canonical SMILES: CCC(c1ccncc1)NC(=O)c1nnn(c1)Cc1ccccc1F
• InChI: InChI=1S/C18H18FN5O/c1-2-16(13-7-9-20-10-8-13)21-18(25)17-12-24(23-22-17)11-14-5-3-4-6-15(14)19/h3-10,12,16H,2,11H2,1H3,(H,21,25)
• InChIKey: KRWNNECFQOVCIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.77339
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6852686
• LogD (pH = 7.4): 2.7918582
• Log P: 2.79347
• 摩尔折射率: 103.149 cm^3
• 极化性: 34.362988 Å^3
• 极化表面积: 72.7 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: 5
• 质子供体: 1
• Log P: 1.94
• LOG S: -4.28
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5