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

• ChemBase编号: 689799
• 分子式: C17H13F3N4O
• 平均质量: 346.3065296
• 单一同位素质量: 346.10414572
• SMILES: N(C(=O)c1cc(n2nccc2)ccc1)C(C(F)(F)F)c1cnccc1
• Canonical SMILES: O=C(c1cccc(c1)n1cccn1)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C17H13F3N4O/c18-17(19,20)15(13-5-2-7-21-11-13)23-16(25)12-4-1-6-14(10-12)24-9-3-8-22-24/h1-11,15H,(H,23,25)
• InChIKey: YDXWSVMVHCCYPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.033773
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.593935
• LogD (pH = 7.4): 2.654205
• Log P: 2.6550448
• 摩尔折射率: 85.9708 cm^3
• 极化性: 31.844841 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 2.62
• LOG S: -2.66
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5