N-{[7-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 314215
• 分子式: C23H23N3O4S
• 平均质量: 437.51142
• 单一同位素质量: 437.14092723
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCC1Oc2c(c3ccc(S(=O)(=O)C)cc3)cccc2C1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)NCC1Cc2c(O1)c(ccc2)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C23H23N3O4S/c1-31(28,29)17-10-8-14(9-11-17)18-5-2-4-15-12-16(30-22(15)18)13-24-23(27)21-19-6-3-7-20(19)25-26-21/h2,4-5,8-11,16H,3,6-7,12-13H2,1H3,(H,24,27)(H,25,26)
• InChIKey: HUHHMZYANNYAIM-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}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-{[7-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-({7-[4-(methylsulfonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.036495
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7406106
• LogD (pH = 7.4): 2.7406137
• Log P: 2.740615
• 摩尔折射率: 118.933 cm^3
• 极化性: 46.609303 Å^3
• 极化表面积: 101.15 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: 5
• 质子供体: 2
• Log P: 2.76
• LOG S: -6.69
• 极化表面积: 101.15 Å^2
• 可自由旋转的化学键: 4