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

• ChemBase编号: 720865
• 分子式: C21H18F3N3O3
• 平均质量: 417.3811296
• 单一同位素质量: 417.13002611
• SMILES: c1(n(ncc1)C)C(=O)NCC1Oc2c(cc(c3cc(OC(F)(F)F)ccc3)cc2)C1
• Canonical SMILES: O=C(c1ccnn1C)NCC1Oc2c(C1)cc(cc2)c1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C21H18F3N3O3/c1-27-18(7-8-26-27)20(28)25-12-17-11-15-9-14(5-6-19(15)29-17)13-3-2-4-16(10-13)30-21(22,23)24/h2-10,17H,11-12H2,1H3,(H,25,28)
• InChIKey: OSMBJGXOQRIQEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.411717
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.21745
• LogD (pH = 7.4): 4.2174654
• Log P: 4.2174654
• 摩尔折射率: 110.5525 cm^3
• 极化性: 39.47611 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.54
• LOG S: -7.03
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 5