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

• ChemBase编号: 833329
• 分子式: C16H13F3N4O2
• 平均质量: 350.2952296
• 单一同位素质量: 350.09906034
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NC(C(F)(F)F)c1cnccc1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C16H13F3N4O2/c1-9-4-5-13(25-9)11-7-12(23-22-11)15(24)21-14(16(17,18)19)10-3-2-6-20-8-10/h2-8,14H,1H3,(H,21,24)(H,22,23)
• InChIKey: INPZHNVQBBWWKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.680085
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0249617
• LogD (pH = 7.4): 2.0638006
• Log P: 2.086295
• 摩尔折射率: 83.4788 cm^3
• 极化性: 31.255867 Å^3
• 极化表面积: 83.81 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: 4
• 质子供体: 2
• Log P: 1.97
• LOG S: -2.14
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 5