1-methyl-N-(2,2,2-trifluoroethyl)-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 593445
• 分子式: C13H16F3N5O
• 平均质量: 315.2942496
• 单一同位素质量: 315.13069482
• SMILES: c1(c2cc(n(n2)C)C(=O)NCC(F)(F)F)c(nn(c1C)C)C
• Canonical SMILES: Cc1nn(c(c1c1cc(n(n1)C)C(=O)NCC(F)(F)F)C)C
• InChI: InChI=1S/C13H16F3N5O/c1-7-11(8(2)20(3)18-7)9-5-10(21(4)19-9)12(22)17-6-13(14,15)16/h5H,6H2,1-4H3,(H,17,22)
• InChIKey: CDYIIHZSLRNDKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-(2,2,2-trifluoroethyl)-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-N-(2,2,2-trifluoroethyl)-5-(trimethylpyrazol-4-yl)pyrazole-3-carboxamide
• 别名: 1,1',3',5'-tetramethyl-N-(2,2,2-trifluoroethyl)-1H,1'H-3,4'-bipyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.528795
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1413604
• LogD (pH = 7.4): 1.1423739
• Log P: 1.1423868
• 摩尔折射率: 97.6729 cm^3
• 极化性: 27.825277 Å^3
• 极化表面积: 64.74 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: 3
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.26
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4