3-methanesulfonamido-N-phenyl-5-[({[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}amino)methyl]benzamide

• ChemBase编号: 574864
• 分子式: C25H25N5O3S
• 平均质量: 475.5627
• 单一同位素质量: 475.16781069
• SMILES: S(=O)(=O)(Nc1cc(C(=O)Nc2ccccc2)cc(c1)CNCc1n(c2ncccc2)ccc1)C
• Canonical SMILES: O=C(c1cc(CNCc2cccn2c2ccccn2)cc(c1)NS(=O)(=O)C)Nc1ccccc1
• InChI: InChI=1S/C25H25N5O3S/c1-34(32,33)29-22-15-19(14-20(16-22)25(31)28-21-8-3-2-4-9-21)17-26-18-23-10-7-13-30(23)24-11-5-6-12-27-24/h2-16,26,29H,17-18H2,1H3,(H,28,31)
• InChIKey: DNFAMSHKABHEFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methanesulfonamido-N-phenyl-5-[({[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}amino)methyl]benzamide
• IUPAC传统名: 3-methanesulfonamido-N-phenyl-5-[({[1-(pyridin-2-yl)pyrrol-2-yl]methyl}amino)methyl]benzamide
• 别名: 3-[(methylsulfonyl)amino]-N-phenyl-5-[({[1-(2-pyridinyl)-1H-pyrrol-2-yl]methyl}amino)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 8.983389
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.7492137
• LogD (pH = 7.4): 2.4406981
• Log P: 2.7301888
• 摩尔折射率: 143.9218 cm^3
• 极化性: 51.288 Å^3
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.94
• LOG S: -4.41
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 8