N-(piperidin-4-ylmethyl)-3-[(1H-pyrazol-3-ylmethyl)sulfamoyl]benzamide

• ChemBase编号: 847190
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: S(=O)(=O)(NCc1n[nH]cc1)c1cc(C(=O)NCC2CCNCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCc1n[nH]cc1)NCC1CCNCC1
• InChI: InChI=1S/C17H23N5O3S/c23-17(19-11-13-4-7-18-8-5-13)14-2-1-3-16(10-14)26(24,25)21-12-15-6-9-20-22-15/h1-3,6,9-10,13,18,21H,4-5,7-8,11-12H2,(H,19,23)(H,20,22)
• InChIKey: PWEGNGTVQWQKOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 0.37
• LOG S: -2.27
• 极化表面积: 115.98 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 4

JChem

• 摩尔折射率: 99.8399 cm^3
• 极化性: 38.56525 Å^3
• 极化表面积: 115.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.647226
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -3.1270251
• LogD (pH = 7.4): -2.4215505
• Log P: -0.501841