2-(3-{3-[5-(trifluoromethyl)pyridin-2-yl]phenyl}-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 824174
• 分子式: C17H13F3N4O
• 平均质量: 346.3065296
• 单一同位素质量: 346.10414572
• SMILES: n1n(CC(=O)N)ccc1c1cc(c2ncc(C(F)(F)F)cc2)ccc1
• Canonical SMILES: NC(=O)Cn1ccc(n1)c1cccc(c1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C17H13F3N4O/c18-17(19,20)13-4-5-14(22-9-13)11-2-1-3-12(8-11)15-6-7-24(23-15)10-16(21)25/h1-9H,10H2,(H2,21,25)
• InChIKey: YOKWXGMXRAJORX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{3-[5-(trifluoromethyl)pyridin-2-yl]phenyl}-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: 2-(3-{3-[5-(trifluoromethyl)pyridin-2-yl]phenyl}pyrazol-1-yl)acetamide
• 别名: 2-(3-{3-[5-(trifluoromethyl)-2-pyridinyl]phenyl}-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.831526
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7955728
• LogD (pH = 7.4): 2.7984374
• Log P: 2.798474
• 摩尔折射率: 96.2134 cm^3
• 极化性: 33.95912 Å^3
• 极化表面积: 73.8 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: 2.83
• LOG S: -4.14
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 4