3-(4-fluorophenyl)-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 434802
• 分子式: C17H12F4N4O
• 平均质量: 364.2969928
• 单一同位素质量: 364.0947239
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)F)C(=O)NC(C(F)(F)F)c1ncccc1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]c(c1)C(=O)NC(C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C17H12F4N4O/c18-11-6-4-10(5-7-11)13-9-14(25-24-13)16(26)23-15(17(19,20)21)12-3-1-2-8-22-12/h1-9,15H,(H,23,26)(H,24,25)
• InChIKey: PPZMPAVDFIOXSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenyl)-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(4-fluorophenyl)-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(4-fluorophenyl)-N-[2,2,2-trifluoro-1-(2-pyridinyl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.422691
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1941895
• LogD (pH = 7.4): 3.1675029
• Log P: 3.20285
• 摩尔折射率: 85.7075 cm^3
• 极化性: 32.272 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: 2.13
• LOG S: -2.38
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5