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

• ChemBase编号: 601881
• 分子式: C23H27N5O3S
• 平均质量: 453.55718
• 单一同位素质量: 453.18346075
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2cn(nc2)C)cc(c1)c1ccccc1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)S(=O)(=O)c1cc(cc(c1)c1ccccc1)C(=O)NCc1cnn(c1)C
• InChI: InChI=1S/C23H27N5O3S/c1-26-8-10-28(11-9-26)32(30,31)22-13-20(19-6-4-3-5-7-19)12-21(14-22)23(29)24-15-18-16-25-27(2)17-18/h3-7,12-14,16-17H,8-11,15H2,1-2H3,(H,24,29)
• InChIKey: YTWBEAOOJGUBBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.999768
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1692811
• LogD (pH = 7.4): 1.7326343
• Log P: 1.7476232
• 摩尔折射率: 136.6867 cm^3
• 极化性: 49.38143 Å^3
• 极化表面积: 87.54 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: 1
• Log P: 2.9
• LOG S: -4.75
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 5