N-{[2-(2-ethanesulfonamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

• ChemBase编号: 427653
• 分子式: C21H25N5O4S
• 平均质量: 443.5193
• 单一同位素质量: 443.16272531
• SMILES: c1([nH]nc2c1CCCC2)C(=O)NCc1nc(oc1C)c1c(NS(=O)(=O)CC)cccc1
• Canonical SMILES: CCS(=O)(=O)Nc1ccccc1c1oc(c(n1)CNC(=O)c1[nH]nc2c1CCCC2)C
• InChI: InChI=1S/C21H25N5O4S/c1-3-31(28,29)26-17-11-7-5-9-15(17)21-23-18(13(2)30-21)12-22-20(27)19-14-8-4-6-10-16(14)24-25-19/h5,7,9,11,26H,3-4,6,8,10,12H2,1-2H3,(H,22,27)(H,24,25)
• InChIKey: MFTALKJBMWFZGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-ethanesulfonamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• IUPAC传统名: N-{[2-(2-ethanesulfonamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• 别名: N-[(2-{2-[(ethylsulfonyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 7.7727985
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.4500663
• LogD (pH = 7.4): 1.3192432
• Log P: 1.4522218
• 摩尔折射率: 127.2631 cm^3
• 极化性: 44.957138 Å^3
• 极化表面积: 129.98 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: 3
• Log P: 2.71
• LOG S: -5.46
• 极化表面积: 129.98 Å^2
• 可自由旋转的化学键: 5