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

• ChemBase编号: 460997
• 分子式: C21H18F3N3O2
• 平均质量: 401.3817296
• 单一同位素质量: 401.13511149
• SMILES: c12c(c3c(C(F)(F)F)cccc3)cccc2CC(O1)CNC(=O)Cn1nccc1
• Canonical SMILES: O=C(Cn1cccn1)NCC1Cc2c(O1)c(ccc2)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C21H18F3N3O2/c22-21(23,24)18-8-2-1-6-16(18)17-7-3-5-14-11-15(29-20(14)17)12-25-19(28)13-27-10-4-9-26-27/h1-10,15H,11-13H2,(H,25,28)
• InChIKey: GSEGBYYWEAEOQX-UHFFFAOYSA-N

名称和登记号

名称

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

• 里宾斯基五规则: true
• Acid pKa: 13.655411
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5644894
• LogD (pH = 7.4): 3.5646
• Log P: 3.5646017
• 摩尔折射率: 112.4068 cm^3
• 极化性: 39.016396 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.44
• LOG S: -6.01
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5