N-[1-(1,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 396890
• 分子式: C17H19FN6O
• 平均质量: 342.3707632
• 单一同位素质量: 342.16043748
• SMILES: c1(c(n(nc1)C)C)C(NC(=O)c1nnn(c1)Cc1c(F)cccc1)C
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1F)NC(c1cnn(c1C)C)C
• InChI: InChI=1S/C17H19FN6O/c1-11(14-8-19-23(3)12(14)2)20-17(25)16-10-24(22-21-16)9-13-6-4-5-7-15(13)18/h4-8,10-11H,9H2,1-3H3,(H,20,25)
• InChIKey: YCMXILMZOSQKJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-1-[(2-fluorophenyl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: N-[1-(1,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-(2-fluorobenzyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.727842
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1158125
• LogD (pH = 7.4): 2.1160204
• Log P: 2.1160412
• 摩尔折射率: 114.835 cm^3
• 极化性: 33.792786 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.24
• LOG S: -5.12
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5