N-(1-methyl-1H-pyrazol-5-yl)-2-{3-[2-(trifluoromethyl)phenyl]-1H-pyrazol-1-yl}acetamide

• ChemBase编号: 835165
• 分子式: C16H14F3N5O
• 平均质量: 349.3104696
• 单一同位素质量: 349.11504475
• SMILES: c1(n(ncc1)C)NC(=O)Cn1nc(cc1)c1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(Nc1ccnn1C)Cn1ccc(n1)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C16H14F3N5O/c1-23-14(6-8-20-23)21-15(25)10-24-9-7-13(22-24)11-4-2-3-5-12(11)16(17,18)19/h2-9H,10H2,1H3,(H,21,25)
• InChIKey: FZBXXRYFWYSLTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methyl-1H-pyrazol-5-yl)-2-{3-[2-(trifluoromethyl)phenyl]-1H-pyrazol-1-yl}acetamide
• IUPAC传统名: N-(2-methylpyrazol-3-yl)-2-{3-[2-(trifluoromethyl)phenyl]pyrazol-1-yl}acetamide
• 别名: N-(1-methyl-1H-pyrazol-5-yl)-2-{3-[2-(trifluoromethyl)phenyl]-1H-pyrazol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 13.07724
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7413256
• LogD (pH = 7.4): 2.7414637
• Log P: 2.7414663
• 摩尔折射率: 108.2179 cm^3
• 极化性: 32.19305 Å^3
• 极化表面积: 64.74 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: 1
• Log P: 2.8
• LOG S: -4.14
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4