4-(1H-pyrazol-3-yl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]benzamide

• ChemBase编号: 619774
• 分子式: C17H13F3N4O
• 平均质量: 346.3065296
• 单一同位素质量: 346.10414572
• SMILES: N(C(=O)c1ccc(c2n[nH]cc2)cc1)C(C(F)(F)F)c1cnccc1
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cc1)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C17H13F3N4O/c18-17(19,20)15(13-2-1-8-21-10-13)23-16(25)12-5-3-11(4-6-12)14-7-9-22-24-14/h1-10,15H,(H,22,24)(H,23,25)
• InChIKey: PDVVWEPXENEVSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-pyrazol-3-yl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]benzamide
• IUPAC传统名: 4-(1H-pyrazol-3-yl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]benzamide
• 别名: 4-(1H-pyrazol-3-yl)-N-[2,2,2-trifluoro-1-(3-pyridinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.303905
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8452847
• LogD (pH = 7.4): 2.9056451
• Log P: 2.9064858
• 摩尔折射率: 86.0607 cm^3
• 极化性: 32.478203 Å^3
• 极化表面积: 70.67 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: 2.62
• LOG S: -2.66
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5