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

• ChemBase编号: 750375
• 分子式: C22H20F3N3O3
• 平均质量: 431.4077096
• 单一同位素质量: 431.14567618
• SMILES: c1(n(nc(c1)C)C)C(=O)NCC1Oc2c(cc(c3cc(OC(F)(F)F)ccc3)cc2)C1
• Canonical SMILES: Cc1nn(c(c1)C(=O)NCC1Cc2c(O1)ccc(c2)c1cccc(c1)OC(F)(F)F)C
• InChI: InChI=1S/C22H20F3N3O3/c1-13-8-19(28(2)27-13)21(29)26-12-18-11-16-9-15(6-7-20(16)30-18)14-4-3-5-17(10-14)31-22(23,24)25/h3-10,18H,11-12H2,1-2H3,(H,26,29)
• InChIKey: QNFXHUSKEJKAOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 4.8
• LOG S: -7.68
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5

JChem

• LogD (pH = 5.5): 4.348711
• LogD (pH = 7.4): 4.348834
• Log P: 4.3488355
• 摩尔折射率: 115.144 cm^3
• 极化性: 41.225674 Å^3
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.423262
• 质子受体: 4
• 质子供体: 1