3-[(oxolan-3-ylmethyl)sulfamoyl]-N-[2-(1H-pyrazol-1-yl)ethyl]benzamide

• ChemBase编号: 593207
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCn2nccc2)ccc1)NCC1COCC1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCC1COCC1)NCCn1cccn1
• InChI: InChI=1S/C17H22N4O4S/c22-17(18-7-9-21-8-2-6-19-21)15-3-1-4-16(11-15)26(23,24)20-12-14-5-10-25-13-14/h1-4,6,8,11,14,20H,5,7,9-10,12-13H2,(H,18,22)
• InChIKey: AEWGXZFBTHFCRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(oxolan-3-ylmethyl)sulfamoyl]-N-[2-(1H-pyrazol-1-yl)ethyl]benzamide
• IUPAC传统名: 3-[(oxolan-3-ylmethyl)sulfamoyl]-N-[2-(pyrazol-1-yl)ethyl]benzamide
• 别名: N-[2-(1H-pyrazol-1-yl)ethyl]-3-{[(tetrahydrofuran-3-ylmethyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.883046
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.12547614
• LogD (pH = 7.4): 0.12436031
• Log P: 0.12562485
• 摩尔折射率: 108.6738 cm^3
• 极化性: 37.765488 Å^3
• 极化表面积: 102.32 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: 0.27
• LOG S: -3.5
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 7