3-[(pyridin-3-ylmethyl)sulfamoyl]-N-(pyrrolidin-3-yl)benzamide

• ChemBase编号: 491885
• 分子式: C17H20N4O3S
• 平均质量: 360.4307
• 单一同位素质量: 360.12561152
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2CCNC2)ccc1)NCc1cnccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCc1cccnc1)NC1CNCC1
• InChI: InChI=1S/C17H20N4O3S/c22-17(21-15-6-8-19-12-15)14-4-1-5-16(9-14)25(23,24)20-11-13-3-2-7-18-10-13/h1-5,7,9-10,15,19-20H,6,8,11-12H2,(H,21,22)
• InChIKey: IRIZCLFFPMTJQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(pyridin-3-ylmethyl)sulfamoyl]-N-(pyrrolidin-3-yl)benzamide
• IUPAC传统名: 3-[(pyridin-3-ylmethyl)sulfamoyl]-N-(pyrrolidin-3-yl)benzamide
• 别名: 3-{[(pyridin-3-ylmethyl)amino]sulfonyl}-N-pyrrolidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 9.759557
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.3340213
• LogD (pH = 7.4): -2.7738535
• Log P: -0.7987316
• 摩尔折射率: 94.8344 cm^3
• 极化性: 37.155163 Å^3
• 极化表面积: 100.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.11
• LOG S: -1.93
• 极化表面积: 100.19 Å^2
• 可自由旋转的化学键: 5