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

• ChemBase编号: 765995
• 分子式: C18H18N4O3S
• 平均质量: 370.42552
• 单一同位素质量: 370.10996146
• SMILES: S(=O)(=O)(c1ccc(cc1)CCNC(=O)c1ccc(c2n[nH]cc2)cc1)N
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cc1)NCCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C18H18N4O3S/c19-26(24,25)16-7-1-13(2-8-16)9-11-20-18(23)15-5-3-14(4-6-15)17-10-12-21-22-17/h1-8,10,12H,9,11H2,(H,20,23)(H,21,22)(H2,19,24,25)
• InChIKey: RRSLVCOKIQBBIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.223783
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.0038304
• LogD (pH = 7.4): 2.0034082
• Log P: 2.0039868
• 摩尔折射率: 100.0102 cm^3
• 极化性: 39.461506 Å^3
• 极化表面积: 117.94 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: 4
• 质子供体: 3
• Log P: 0.88
• LOG S: -2.65
• 极化表面积: 117.94 Å^2
• 可自由旋转的化学键: 6