3-phenyl-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 675069
• 分子式: C17H13F3N4O
• 平均质量: 346.3065296
• 单一同位素质量: 346.10414572
• SMILES: c1(C(=O)NC(C(F)(F)F)c2ncccc2)c(n[nH]c1)c1ccccc1
• Canonical SMILES: O=C(c1c[nH]nc1c1ccccc1)NC(C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C17H13F3N4O/c18-17(19,20)15(13-8-4-5-9-21-13)23-16(25)12-10-22-24-14(12)11-6-2-1-3-7-11/h1-10,15H,(H,22,24)(H,23,25)
• InChIKey: YIDQDXUASOWGBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-phenyl-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1H-pyrazole-4-carboxamide
• 别名: 3-phenyl-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.993101
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.131832
• LogD (pH = 7.4): 3.1301715
• Log P: 3.140147
• 摩尔折射率: 85.6136 cm^3
• 极化性: 32.487392 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: 2.85
• LOG S: -2.86
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5