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

• ChemBase编号: 650042
• 分子式: C18H15F3N4O
• 平均质量: 360.3331096
• 单一同位素质量: 360.11979578
• SMILES: c1(n[nH]c(c1)c1ccc(cc1)C)C(=O)NC(C(F)(F)F)c1cnccc1
• Canonical SMILES: Cc1ccc(cc1)c1[nH]nc(c1)C(=O)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C18H15F3N4O/c1-11-4-6-12(7-5-11)14-9-15(25-24-14)17(26)23-16(18(19,20)21)13-3-2-8-22-10-13/h2-10,16H,1H3,(H,23,26)(H,24,25)
• InChIKey: YJKZZGCKLPWLTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.082365
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2787588
• LogD (pH = 7.4): 3.3303752
• Log P: 3.3399084
• 摩尔折射率: 90.9794 cm^3
• 极化性: 34.23319 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: 2.66
• LOG S: -2.8
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5