3-(pyridin-2-yl)-N-[2-(4-sulfamoylphenyl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 483207
• 分子式: C17H17N5O3S
• 平均质量: 371.41358
• 单一同位素质量: 371.10521043
• SMILES: S(=O)(=O)(c1ccc(cc1)CCNC(=O)c1cc(n[nH]1)c1ncccc1)N
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccn1)NCCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C17H17N5O3S/c18-26(24,25)13-6-4-12(5-7-13)8-10-20-17(23)16-11-15(21-22-16)14-3-1-2-9-19-14/h1-7,9,11H,8,10H2,(H,20,23)(H,21,22)(H2,18,24,25)
• InChIKey: RZUNUJNXXZIGIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(pyridin-2-yl)-N-[2-(4-sulfamoylphenyl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(pyridin-2-yl)-N-[2-(4-sulfamoylphenyl)ethyl]-2H-pyrazole-3-carboxamide
• 别名: N-{2-[4-(aminosulfonyl)phenyl]ethyl}-3-pyridin-2-yl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.840357
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.0919542
• LogD (pH = 7.4): 1.077111
• Log P: 1.092166
• 摩尔折射率: 97.3588 cm^3
• 极化性: 38.59537 Å^3
• 极化表面积: 130.83 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: -0.89
• LOG S: -2.46
• 极化表面积: 130.83 Å^2
• 可自由旋转的化学键: 6