2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)acetamide

• ChemBase编号: 506841
• 分子式: C20H19F3N4O2
• 平均质量: 404.3856696
• 单一同位素质量: 404.14601053
• SMILES: n1(nc(cc1C)C)CC(=O)NCc1c(Oc2cc(C(F)(F)F)ccc2)nccc1
• Canonical SMILES: O=C(Cn1nc(cc1C)C)NCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H19F3N4O2/c1-13-9-14(2)27(26-13)12-18(28)25-11-15-5-4-8-24-19(15)29-17-7-3-6-16(10-17)20(21,22)23/h3-10H,11-12H2,1-2H3,(H,25,28)
• InChIKey: DLMWCANIQZONOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)acetamide
• IUPAC传统名: 2-(3,5-dimethylpyrazol-1-yl)-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)acetamide
• 别名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.180541
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.103565
• LogD (pH = 7.4): 3.1061149
• Log P: 3.106148
• 摩尔折射率: 112.4898 cm^3
• 极化性: 37.51061 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: 4
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.87
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6