N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-3-[(4-methylpiperazin-1-yl)sulfonyl]-5-phenylbenzamide

• ChemBase编号: 598001
• 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)NCCc2cn(nc2)C)cc(c1)c1ccccc1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)S(=O)(=O)c1cc(cc(c1)c1ccccc1)C(=O)NCCc1cnn(c1)C
• InChI: InChI=1S/C24H29N5O3S/c1-27-10-12-29(13-11-27)33(31,32)23-15-21(20-6-4-3-5-7-20)14-22(16-23)24(30)25-9-8-19-17-26-28(2)18-19/h3-7,14-18H,8-13H2,1-2H3,(H,25,30)
• InChIKey: QEIFBQFWGSJWOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-3-[(4-methylpiperazin-1-yl)sulfonyl]-5-phenylbenzamide
• IUPAC传统名: 3-(4-methylpiperazin-1-ylsulfonyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]-5-phenylbenzamide
• 别名: 5-[(4-methyl-1-piperazinyl)sulfonyl]-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-3-biphenylcarboxamide

理论计算性质

JChem

• Acid pKa: 14.13133
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.457796
• LogD (pH = 7.4): 2.0212896
• Log P: 2.0362844
• 摩尔折射率: 141.4417 cm^3
• 极化性: 51.22468 Å^3
• 极化表面积: 87.54 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: 1
• Log P: 2.8
• LOG S: -5.1
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 6