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

• ChemBase编号: 773510
• 分子式: C17H18N4O4S
• 平均质量: 374.41422
• 单一同位素质量: 374.10487608
• SMILES: S(=O)(=O)(c1ccc(cc1)CCNC(=O)c1cc(n[nH]1)c1oc(cc1)C)N
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccc(o1)C)NCCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C17H18N4O4S/c1-11-2-7-16(25-11)14-10-15(21-20-14)17(22)19-9-8-12-3-5-13(6-4-12)26(18,23)24/h2-7,10H,8-9H2,1H3,(H,19,22)(H,20,21)(H2,18,23,24)
• InChIKey: VWSPTPVGIHVFSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.683536
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.1835178
• LogD (pH = 7.4): 1.162337
• Log P: 1.183796
• 摩尔折射率: 97.4283 cm^3
• 极化性: 38.147568 Å^3
• 极化表面积: 131.08 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: 0.23
• LOG S: -3.44
• 极化表面积: 131.08 Å^2
• 可自由旋转的化学键: 6