N-{[7-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-phenyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 329684
• 分子式: C26H23N3O4S
• 平均质量: 473.54352
• 单一同位素质量: 473.14092723
• SMILES: c1(cn(nc1)c1ccccc1)C(=O)NCC1Oc2c(c3ccc(S(=O)(=O)C)cc3)cccc2C1
• Canonical SMILES: O=C(c1cnn(c1)c1ccccc1)NCC1Cc2c(O1)c(ccc2)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C26H23N3O4S/c1-34(31,32)23-12-10-18(11-13-23)24-9-5-6-19-14-22(33-25(19)24)16-27-26(30)20-15-28-29(17-20)21-7-3-2-4-8-21/h2-13,15,17,22H,14,16H2,1H3,(H,27,30)
• InChIKey: JASZQWOAGYZUHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-phenyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{[7-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-phenylpyrazole-4-carboxamide
• 别名: N-({7-[4-(methylsulfonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-1-phenyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.281007
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3646142
• LogD (pH = 7.4): 3.3646193
• Log P: 3.3646197
• 摩尔折射率: 131.0666 cm^3
• 极化性: 52.234406 Å^3
• 极化表面积: 90.29 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: 6
• 质子供体: 1
• Log P: 3.86
• LOG S: -7.19
• 极化表面积: 90.29 Å^2
• 可自由旋转的化学键: 5