3-(3-methylphenyl)-N-[(4-sulfamoylphenyl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 793729
• 分子式: C18H18N4O3S
• 平均质量: 370.42552
• 单一同位素质量: 370.10996146
• SMILES: c1(c(n[nH]c1)c1cc(ccc1)C)C(=O)NCc1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: Cc1cccc(c1)c1n[nH]cc1C(=O)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C18H18N4O3S/c1-12-3-2-4-14(9-12)17-16(11-21-22-17)18(23)20-10-13-5-7-15(8-6-13)26(19,24)25/h2-9,11H,10H2,1H3,(H,20,23)(H,21,22)(H2,19,24,25)
• InChIKey: ATGJMUCGYXWYSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methylphenyl)-N-[(4-sulfamoylphenyl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-(3-methylphenyl)-N-[(4-sulfamoylphenyl)methyl]-1H-pyrazole-4-carboxamide
• 别名: N-[4-(aminosulfonyl)benzyl]-3-(3-methylphenyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.745686
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.2286966
• LogD (pH = 7.4): 2.226875
• Log P: 2.2287471
• 摩尔折射率: 100.2964 cm^3
• 极化性: 39.39109 Å^3
• 极化表面积: 117.94 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: 4
• 质子供体: 3
• Log P: 1.64
• LOG S: -3.3
• 极化表面积: 117.94 Å^2
• 可自由旋转的化学键: 5