3-(4-methoxyphenyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 509976
• 分子式: C13H12F3N3O2
• 平均质量: 299.2484896
• 单一同位素质量: 299.0881613
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)NCC(F)(F)F
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)NCC(F)(F)F
• InChI: InChI=1S/C13H12F3N3O2/c1-21-9-4-2-8(3-5-9)10-6-11(19-18-10)12(20)17-7-13(14,15)16/h2-6H,7H2,1H3,(H,17,20)(H,18,19)
• InChIKey: MMKFQYIEZDOGHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(4-methoxyphenyl)-N-(2,2,2-trifluoroethyl)-2H-pyrazole-3-carboxamide
• 别名: 3-(4-methoxyphenyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.452235
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1021786
• LogD (pH = 7.4): 2.0985081
• Log P: 2.102248
• 摩尔折射率: 70.2755 cm^3
• 极化性: 26.427383 Å^3
• 极化表面积: 67.01 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: 3
• 质子供体: 2
• Log P: 1.45
• LOG S: -2.62
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5