4-[(2-methoxyethyl)sulfamoyl]-N-methyl-N-(1H-pyrazol-3-ylmethyl)benzamide

• ChemBase编号: 324580
• 分子式: C15H20N4O4S
• 平均质量: 352.4087
• 单一同位素质量: 352.12052614
• SMILES: S(=O)(=O)(c1ccc(C(=O)N(Cc2n[nH]cc2)C)cc1)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1ccc(cc1)C(=O)N(Cc1cc[nH]n1)C
• InChI: InChI=1S/C15H20N4O4S/c1-19(11-13-7-8-16-18-13)15(20)12-3-5-14(6-4-12)24(21,22)17-9-10-23-2/h3-8,17H,9-11H2,1-2H3,(H,16,18)
• InChIKey: TXSJENKIZVFBNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.884032
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.16402434
• LogD (pH = 7.4): 0.16283782
• Log P: 0.16409858
• 摩尔折射率: 90.8057 cm^3
• 极化性: 34.81787 Å^3
• 极化表面积: 104.39 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: -0.47
• LOG S: -2.68
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 7