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

• ChemBase编号: 778518
• 分子式: C22H20F3N3O2
• 平均质量: 415.4083096
• 单一同位素质量: 415.15076156
• SMILES: c1(n(nc(c1)C)C)C(=O)NCC1Oc2c(c3c(C(F)(F)F)cccc3)cccc2C1
• Canonical SMILES: Cc1nn(c(c1)C(=O)NCC1Cc2c(O1)c(ccc2)c1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C22H20F3N3O2/c1-13-10-19(28(2)27-13)21(29)26-12-15-11-14-6-5-8-17(20(14)30-15)16-7-3-4-9-18(16)22(23,24)25/h3-10,15H,11-12H2,1-2H3,(H,26,29)
• InChIKey: ZTUWYUZGJDUMRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.423262
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7954478
• LogD (pH = 7.4): 3.7955709
• Log P: 3.7955725
• 摩尔折射率: 118.0474 cm^3
• 极化性: 40.49279 Å^3
• 极化表面积: 56.15 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: 4
• 质子供体: 1
• Log P: 4.67
• LOG S: -7.63
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4