N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-{[1-(pyrimidin-4-yl)ethyl]sulfamoyl}benzamide

• ChemBase编号: 857072
• 分子式: C18H20N6O3S
• 平均质量: 400.4548
• 单一同位素质量: 400.13175953
• SMILES: S(=O)(=O)(NC(c1ncncc1)C)c1cc(C(=O)NCc2cn(nc2)C)ccc1
• Canonical SMILES: Cn1ncc(c1)CNC(=O)c1cccc(c1)S(=O)(=O)NC(c1ccncn1)C
• InChI: InChI=1S/C18H20N6O3S/c1-13(17-6-7-19-12-21-17)23-28(26,27)16-5-3-4-15(8-16)18(25)20-9-14-10-22-24(2)11-14/h3-8,10-13,23H,9H2,1-2H3,(H,20,25)
• InChIKey: VPRPNCBNSAWFIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-{[1-(pyrimidin-4-yl)ethyl]sulfamoyl}benzamide
• IUPAC传统名: N-[(1-methylpyrazol-4-yl)methyl]-3-{[1-(pyrimidin-4-yl)ethyl]sulfamoyl}benzamide
• 别名: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-{[(1-pyrimidin-4-ylethyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.85489
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.48068127
• LogD (pH = 7.4): 0.4794525
• Log P: 0.48080108
• 摩尔折射率: 115.8523 cm^3
• 极化性: 39.984768 Å^3
• 极化表面积: 118.87 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: 6
• 质子供体: 2
• Log P: -0.38
• LOG S: -3.1
• 极化表面积: 118.87 Å^2
• 可自由旋转的化学键: 6