3-(3-methoxyphenyl)-N-[2-(methylsulfamoyl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 724778
• 分子式: C14H18N4O4S
• 平均质量: 338.38212
• 单一同位素质量: 338.10487608
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)NCCS(=O)(=O)NC
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)NCCS(=O)(=O)NC
• InChI: InChI=1S/C14H18N4O4S/c1-15-23(20,21)7-6-16-14(19)13-9-12(17-18-13)10-4-3-5-11(8-10)22-2/h3-5,8-9,15H,6-7H2,1-2H3,(H,16,19)(H,17,18)
• InChIKey: CUNJVNDAIKYKEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenyl)-N-[2-(methylsulfamoyl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(3-methoxyphenyl)-N-[2-(methylsulfamoyl)ethyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(3-methoxyphenyl)-N-{2-[(methylamino)sulfonyl]ethyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.358237
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.18383351
• LogD (pH = 7.4): -0.18839423
• Log P: -0.18375747
• 摩尔折射率: 85.9438 cm^3
• 极化性: 34.316875 Å^3
• 极化表面积: 113.18 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: -0.76
• LOG S: -2.33
• 极化表面积: 113.18 Å^2
• 可自由旋转的化学键: 6