N-{[7-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 612485
• 分子式: C23H20N4O4S
• 平均质量: 448.4943
• 单一同位素质量: 448.12052614
• SMILES: c1(c2n(nc1)cccn2)C(=O)NCC1Oc2c(c3ccc(S(=O)(=O)C)cc3)cccc2C1
• Canonical SMILES: O=C(c1cnn2c1nccc2)NCC1Cc2c(O1)c(ccc2)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C23H20N4O4S/c1-32(29,30)18-8-6-15(7-9-18)19-5-2-4-16-12-17(31-21(16)19)13-25-23(28)20-14-26-27-11-3-10-24-22(20)27/h2-11,14,17H,12-13H2,1H3,(H,25,28)
• InChIKey: CAOPDKMWZGCPRZ-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}pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-{[7-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-({7-[4-(methylsulfonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.759515
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9585246
• LogD (pH = 7.4): 1.9585264
• Log P: 1.958528
• 摩尔折射率: 130.4205 cm^3
• 极化性: 47.223045 Å^3
• 极化表面积: 102.66 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: 7
• 质子供体: 1
• Log P: 2.55
• LOG S: -5.8
• 极化表面积: 102.66 Å^2
• 可自由旋转的化学键: 4