3-{4-[2-(3-methylphenyl)acetamido]-1H-pyrazol-1-yl}-N-[1-(thiophen-3-yl)propan-2-yl]benzamide

• ChemBase编号: 556604
• 分子式: C26H26N4O2S
• 平均质量: 458.57524
• 单一同位素质量: 458.17764709
• SMILES: n1(ncc(c1)NC(=O)Cc1cc(ccc1)C)c1cc(C(=O)NC(Cc2cscc2)C)ccc1
• Canonical SMILES: CC(NC(=O)c1cccc(c1)n1ncc(c1)NC(=O)Cc1cccc(c1)C)Cc1cscc1
• InChI: InChI=1S/C26H26N4O2S/c1-18-5-3-6-20(11-18)13-25(31)29-23-15-27-30(16-23)24-8-4-7-22(14-24)26(32)28-19(2)12-21-9-10-33-17-21/h3-11,14-17,19H,12-13H2,1-2H3,(H,28,32)(H,29,31)
• InChIKey: ATUFEJDWAWZECY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[2-(3-methylphenyl)acetamido]-1H-pyrazol-1-yl}-N-[1-(thiophen-3-yl)propan-2-yl]benzamide
• IUPAC传统名: 3-{4-[2-(3-methylphenyl)acetamido]pyrazol-1-yl}-N-[1-(thiophen-3-yl)propan-2-yl]benzamide
• 别名: 3-(4-{[(3-methylphenyl)acetyl]amino}-1H-pyrazol-1-yl)-N-[1-methyl-2-(3-thienyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 11.664968
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.928994
• LogD (pH = 7.4): 4.928981
• Log P: 4.9290037
• 摩尔折射率: 133.9131 cm^3
• 极化性: 50.241436 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.68
• LOG S: -7.97
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 8