N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-3-(5-methylthiophen-2-yl)-5-(morpholine-4-sulfonyl)benzamide

• ChemBase编号: 438715
• 分子式: C23H28N4O4S2
• 平均质量: 488.62282
• 单一同位素质量: 488.1551974
• SMILES: S(=O)(=O)(c1cc(C(=O)N(CCc2cn(nc2)C)C)cc(c2sc(cc2)C)c1)N1CCOCC1
• Canonical SMILES: Cc1ccc(s1)c1cc(cc(c1)S(=O)(=O)N1CCOCC1)C(=O)N(CCc1cnn(c1)C)C
• InChI: InChI=1S/C23H28N4O4S2/c1-17-4-5-22(32-17)19-12-20(23(28)25(2)7-6-18-15-24-26(3)16-18)14-21(13-19)33(29,30)27-8-10-31-11-9-27/h4-5,12-16H,6-11H2,1-3H3
• InChIKey: DNJLWXUNKUIELR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-3-(5-methylthiophen-2-yl)-5-(morpholine-4-sulfonyl)benzamide
• IUPAC传统名: N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-3-(5-methylthiophen-2-yl)-5-(morpholine-4-sulfonyl)benzamide
• 别名: N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-3-(5-methyl-2-thienyl)-5-(4-morpholinylsulfonyl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.617247
• LogD (pH = 7.4): 2.617348
• Log P: 2.6173494
• 摩尔折射率: 141.309 cm^3
• 极化性: 50.83811 Å^3
• 极化表面积: 84.74 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: 7
• 质子供体: 0
• Log P: 2.35
• LOG S: -5.01
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 6