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

• ChemBase编号: 624293
• 分子式: C18H24N4O4S
• 平均质量: 392.47256
• 单一同位素质量: 392.15182627
• SMILES: S(=O)(=O)(NC1COCCC1)c1cc(C(=O)NCc2cn(nc2)CC)ccc1
• Canonical SMILES: CCn1ncc(c1)CNC(=O)c1cccc(c1)S(=O)(=O)NC1CCCOC1
• InChI: InChI=1S/C18H24N4O4S/c1-2-22-12-14(11-20-22)10-19-18(23)15-5-3-7-17(9-15)27(24,25)21-16-6-4-8-26-13-16/h3,5,7,9,11-12,16,21H,2,4,6,8,10,13H2,1H3,(H,19,23)
• InChIKey: YPARUOLNPWRVDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-[(oxan-3-yl)sulfamoyl]benzamide
• IUPAC传统名: N-[(1-ethylpyrazol-4-yl)methyl]-3-[(oxan-3-yl)sulfamoyl]benzamide
• 别名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-[(tetrahydro-2H-pyran-3-ylamino)sulfonyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.866296
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.804907
• LogD (pH = 7.4): 0.8036858
• Log P: 0.8049992
• 摩尔折射率: 113.607 cm^3
• 极化性: 39.515488 Å^3
• 极化表面积: 102.32 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: 5
• 质子供体: 2
• Log P: 0.79
• LOG S: -2.74
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 6