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

• ChemBase编号: 857769
• 分子式: C16H12F3N5O
• 平均质量: 347.2945896
• 单一同位素质量: 347.09939469
• SMILES: c1(cc(n[nH]1)c1ccncc1)C(=O)NC(C(F)(F)F)c1cnccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccncc1)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C16H12F3N5O/c17-16(18,19)14(11-2-1-5-21-9-11)22-15(25)13-8-12(23-24-13)10-3-6-20-7-4-10/h1-9,14H,(H,22,25)(H,23,24)
• InChIKey: PJLBURSTUKUYCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.323175
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5387924
• LogD (pH = 7.4): 1.602836
• Log P: 1.6088146
• 摩尔折射率: 83.7813 cm^3
• 极化性: 31.650753 Å^3
• 极化表面积: 83.56 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: 4
• 质子供体: 2
• Log P: 0.81
• LOG S: -1.12
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5