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

• ChemBase编号: 369967
• 分子式: C22H27N5O4S
• 平均质量: 457.54588
• 单一同位素质量: 457.17837537
• SMILES: c1(n(nc2c1CCCC2)C)C(=O)NCc1nc(oc1C)c1c(NS(=O)(=O)CC)cccc1
• Canonical SMILES: CCS(=O)(=O)Nc1ccccc1c1oc(c(n1)CNC(=O)c1n(C)nc2c1CCCC2)C
• InChI: InChI=1S/C22H27N5O4S/c1-4-32(29,30)26-18-12-8-6-10-16(18)22-24-19(14(2)31-22)13-23-21(28)20-15-9-5-7-11-17(15)25-27(20)3/h6,8,10,12,26H,4-5,7,9,11,13H2,1-3H3,(H,23,28)
• InChIKey: FSSKUDBYIJCFOK-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}-2-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}-2-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-[(2-{2-[(ethylsulfonyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-2-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 2
• Log P: 2.08
• LOG S: -6.47
• 极化表面积: 119.12 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 7.772897
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5737706
• LogD (pH = 7.4): 1.4429603
• Log P: 1.5758978
• 摩尔折射率: 142.4791 cm^3
• 极化性: 46.71227 Å^3
• 极化表面积: 119.12 Å^2
• 可自由旋转的化学键: 6