N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-[(2-hydroxyethyl)(methyl)sulfamoyl]benzamide

• ChemBase编号: 771857
• 分子式: C16H22N4O4S
• 平均质量: 366.43528
• 单一同位素质量: 366.1361762
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2cn(nc2)CC)ccc1)N(CCO)C
• Canonical SMILES: OCCN(S(=O)(=O)c1cccc(c1)C(=O)NCc1cnn(c1)CC)C
• InChI: InChI=1S/C16H22N4O4S/c1-3-20-12-13(11-18-20)10-17-16(22)14-5-4-6-15(9-14)25(23,24)19(2)7-8-21/h4-6,9,11-12,21H,3,7-8,10H2,1-2H3,(H,17,22)
• InChIKey: SDNXORPXLIXPQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-[(2-hydroxyethyl)(methyl)sulfamoyl]benzamide
• IUPAC传统名: N-[(1-ethylpyrazol-4-yl)methyl]-3-[(2-hydroxyethyl)(methyl)sulfamoyl]benzamide
• 别名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-{[(2-hydroxyethyl)(methyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.868255
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.0800914
• LogD (pH = 7.4): -0.08001689
• Log P: -0.08001581
• 摩尔折射率: 106.5413 cm^3
• 极化性: 36.49921 Å^3
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.56
• LOG S: -2.35
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 7