1-methyl-3-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 777378
• 分子式: C11H16F3N3O
• 平均质量: 263.2594496
• 单一同位素质量: 263.12454681
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCC(F)(F)F
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NCC(F)(F)F)C)C
• InChI: InChI=1S/C11H16F3N3O/c1-7(2)4-8-5-9(17(3)16-8)10(18)15-6-11(12,13)14/h5,7H,4,6H2,1-3H3,(H,15,18)
• InChIKey: XCGXPMZRMBVBMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-5-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide
• 别名: 3-isobutyl-1-methyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.318375
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9139265
• LogD (pH = 7.4): 1.9140122
• Log P: 1.9140134
• 摩尔折射率: 72.6321 cm^3
• 极化性: 22.161242 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 1.78
• LOG S: -2.64
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5