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

• ChemBase编号: 494795
• 分子式: C16H21N5O4S
• 平均质量: 379.43404
• 单一同位素质量: 379.13142518
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2cn(nc2)CC)ccc1)NCCC(=O)N
• Canonical SMILES: CCn1ncc(c1)CNC(=O)c1cccc(c1)S(=O)(=O)NCCC(=O)N
• InChI: InChI=1S/C16H21N5O4S/c1-2-21-11-12(10-19-21)9-18-16(23)13-4-3-5-14(8-13)26(24,25)20-7-6-15(17)22/h3-5,8,10-11,20H,2,6-7,9H2,1H3,(H2,17,22)(H,18,23)
• InChIKey: PISQDQUPJBTFPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.882331
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.705628
• LogD (pH = 7.4): -0.7068023
• Log P: -0.7055364
• 摩尔折射率: 107.9585 cm^3
• 极化性: 37.1177 Å^3
• 极化表面积: 136.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.56
• LOG S: -2.8
• 极化表面积: 136.18 Å^2
• 可自由旋转的化学键: 8