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

• ChemBase编号: 571346
• 分子式: C17H12F4N4O
• 平均质量: 364.2969928
• 单一同位素质量: 364.0947239
• SMILES: c1(C(=O)NC(C(F)(F)F)c2ncccc2)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)NC(C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C17H12F4N4O/c18-11-5-3-4-10(8-11)14-12(9-23-25-14)16(26)24-15(17(19,20)21)13-6-1-2-7-22-13/h1-9,15H,(H,23,25)(H,24,26)
• InChIKey: NVIDNYRTHUCNJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.416295
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2741802
• LogD (pH = 7.4): 3.2472434
• Log P: 3.2828488
• 摩尔折射率: 85.83 cm^3
• 极化性: 32.274673 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: 2.87
• LOG S: -3.01
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5