N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-[(4-methylpiperazin-1-yl)sulfonyl]-5-phenylbenzamide

• ChemBase编号: 858919
• 分子式: C24H29N5O3S
• 平均质量: 467.58376
• 单一同位素质量: 467.19911081
• SMILES: S(=O)(=O)(c1cc(C(=O)N(Cc2cn(nc2)C)C)cc(c1)c1ccccc1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)S(=O)(=O)c1cc(cc(c1)c1ccccc1)C(=O)N(Cc1cnn(c1)C)C
• InChI: InChI=1S/C24H29N5O3S/c1-26-9-11-29(12-10-26)33(31,32)23-14-21(20-7-5-4-6-8-20)13-22(15-23)24(30)27(2)17-19-16-25-28(3)18-19/h4-8,13-16,18H,9-12,17H2,1-3H3
• InChIKey: WNBFTLPIEDDEGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-[(4-methylpiperazin-1-yl)sulfonyl]-5-phenylbenzamide
• IUPAC传统名: N-methyl-3-(4-methylpiperazin-1-ylsulfonyl)-N-[(1-methylpyrazol-4-yl)methyl]-5-phenylbenzamide
• 别名: N-methyl-5-[(4-methyl-1-piperazinyl)sulfonyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-biphenylcarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.393525
• LogD (pH = 7.4): 1.9563366
• Log P: 1.9712993
• 摩尔折射率: 141.5834 cm^3
• 极化性: 51.222656 Å^3
• 极化表面积: 78.75 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: 0
• Log P: 2.64
• LOG S: -3.4
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 5