N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,1-dimethyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 479213
• 分子式: C14H12F3N5O2
• 平均质量: 339.2725896
• 单一同位素质量: 339.09430931
• SMILES: c1(cc(nn1C)C(F)(F)F)C(=O)N(Cc1cc2c(non2)cc1)C
• Canonical SMILES: CN(C(=O)c1cc(nn1C)C(F)(F)F)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C14H12F3N5O2/c1-21(7-8-3-4-9-10(5-8)20-24-19-9)13(23)11-6-12(14(15,16)17)18-22(11)2/h3-6H,7H2,1-2H3
• InChIKey: ICHOMDIJIUXCCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,1-dimethyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,2-dimethyl-5-(trifluoromethyl)pyrazole-3-carboxamide
• 别名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,1-dimethyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9572939
• LogD (pH = 7.4): 1.957294
• Log P: 1.957294
• 摩尔折射率: 90.0018 cm^3
• 极化性: 28.921984 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.89
• LOG S: -2.43
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4