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

• ChemBase编号: 501176
• 分子式: C18H15F3N4O2
• 平均质量: 376.3325096
• 单一同位素质量: 376.1147104
• SMILES: C(c1cc(Oc2c(CNC(=O)Cn3nccc3)cccn2)ccc1)(F)(F)F
• Canonical SMILES: O=C(Cn1cccn1)NCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H15F3N4O2/c19-18(20,21)14-5-1-6-15(10-14)27-17-13(4-2-7-22-17)11-23-16(26)12-25-9-3-8-24-25/h1-10H,11-12H2,(H,23,26)
• InChIKey: VYRZKWKKJJMUEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.013492
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.775039
• LogD (pH = 7.4): 2.7752132
• Log P: 2.7752166
• 摩尔折射率: 102.7486 cm^3
• 极化性: 34.021156 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.73
• LOG S: -5.08
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6