2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-({7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)acetamide

• ChemBase编号: 723659
• 分子式: C23H22F3N3O2
• 平均质量: 429.4348896
• 单一同位素质量: 429.16641162
• SMILES: n1(nc(cc1C)C)CC(=O)NCC1Oc2c(c3c(C(F)(F)F)cccc3)cccc2C1
• Canonical SMILES: O=C(Cn1nc(cc1C)C)NCC1Cc2c(O1)c(ccc2)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C23H22F3N3O2/c1-14-10-15(2)29(28-14)13-21(30)27-12-17-11-16-6-5-8-19(22(16)31-17)18-7-3-4-9-20(18)23(24,25)26/h3-10,17H,11-13H2,1-2H3,(H,27,30)
• InChIKey: JNOIGPXGZWDXGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-({7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)acetamide
• IUPAC传统名: 2-(3,5-dimethylpyrazol-1-yl)-N-({7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)acetamide
• 别名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-({7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.782613
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8930154
• LogD (pH = 7.4): 3.8955011
• Log P: 3.895533
• 摩尔折射率: 122.148 cm^3
• 极化性: 42.52423 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.97
• LOG S: -7.35
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5