N-(3-fluorophenyl)-3-(2-methylpropyl)-1-(pyridin-2-yl)-1H-1,2,4-triazole-5-carboxamide

• ChemBase编号: 777640
• 分子式: C18H18FN5O
• 平均质量: 339.3668232
• 单一同位素质量: 339.14953844
• SMILES: c1(n(nc(n1)CC(C)C)c1ncccc1)C(=O)Nc1cc(F)ccc1
• Canonical SMILES: CC(Cc1nc(n(n1)c1ccccn1)C(=O)Nc1cccc(c1)F)C
• InChI: InChI=1S/C18H18FN5O/c1-12(2)10-15-22-17(24(23-15)16-8-3-4-9-20-16)18(25)21-14-7-5-6-13(19)11-14/h3-9,11-12H,10H2,1-2H3,(H,21,25)
• InChIKey: DMPBARJOTPYJQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-fluorophenyl)-3-(2-methylpropyl)-1-(pyridin-2-yl)-1H-1,2,4-triazole-5-carboxamide
• IUPAC传统名: N-(3-fluorophenyl)-5-(2-methylpropyl)-2-(pyridin-2-yl)-1,2,4-triazole-3-carboxamide
• 别名: N-(3-fluorophenyl)-3-isobutyl-1-pyridin-2-yl-1H-1,2,4-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.5152025
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.2075667
• LogD (pH = 7.4): 4.2075486
• Log P: 4.207581
• 摩尔折射率: 95.3784 cm^3
• 极化性: 34.549145 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 3.68
• LOG S: -4.81
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5