3-(2-methoxyphenyl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 860491
• 分子式: C18H15F3N4O2
• 平均质量: 376.3325096
• 单一同位素质量: 376.1147104
• SMILES: c1(cc(n[nH]1)c1c(OC)cccc1)C(=O)NC(C(F)(F)F)c1cnccc1
• Canonical SMILES: COc1ccccc1c1n[nH]c(c1)C(=O)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C18H15F3N4O2/c1-27-15-7-3-2-6-12(15)13-9-14(25-24-13)17(26)23-16(18(19,20)21)11-5-4-8-22-10-11/h2-10,16H,1H3,(H,23,26)(H,24,25)
• InChIKey: KJXVJFQQSXUQJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyphenyl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(2-methoxyphenyl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(2-methoxyphenyl)-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.168253
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6076634
• LogD (pH = 7.4): 2.6608148
• Log P: 2.6688156
• 摩尔折射率: 92.4014 cm^3
• 极化性: 35.04558 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.86
• LOG S: -2.23
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6