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

• ChemBase编号: 329020
• 分子式: C17H19FN6O
• 平均质量: 342.3707632
• 单一同位素质量: 342.16043748
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)NC(CCn1nccc1)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)Cc1ccccc1F)CCn1cccn1
• InChI: InChI=1S/C17H19FN6O/c1-13(7-10-23-9-4-8-19-23)20-17(25)16-12-24(22-21-16)11-14-5-2-3-6-15(14)18/h2-6,8-9,12-13H,7,10-11H2,1H3,(H,20,25)
• InChIKey: VKLQIWPIAKAQAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.83642
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.053551
• LogD (pH = 7.4): 2.0536716
• Log P: 2.0536876
• 摩尔折射率: 114.0271 cm^3
• 极化性: 33.948616 Å^3
• 极化表面积: 77.63 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: 1.56
• LOG S: -4.73
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 7