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

• ChemBase编号: 535262
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: S(=O)(=O)(NC1CCNCC1)c1cc(C(=O)NCCn2nccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NC1CCNCC1)NCCn1cccn1
• InChI: InChI=1S/C17H23N5O3S/c23-17(19-10-12-22-11-2-7-20-22)14-3-1-4-16(13-14)26(24,25)21-15-5-8-18-9-6-15/h1-4,7,11,13,15,18,21H,5-6,8-10,12H2,(H,19,23)
• InChIKey: GQCFKMCCUMXESL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(piperidin-4-yl)sulfamoyl]-N-[2-(1H-pyrazol-1-yl)ethyl]benzamide
• IUPAC传统名: 3-[(piperidin-4-yl)sulfamoyl]-N-[2-(pyrazol-1-yl)ethyl]benzamide
• 别名: 3-[(piperidin-4-ylamino)sulfonyl]-N-[2-(1H-pyrazol-1-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.668041
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.467352
• LogD (pH = 7.4): -2.7488365
• Log P: -0.8203722
• 摩尔折射率: 110.2365 cm^3
• 极化性: 38.567497 Å^3
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.48
• LOG S: -2.36
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 6