5-acetyl-2,4-dimethyl-N-{[5-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}-1H-pyrrole-3-carboxamide

• ChemBase编号: 599450
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)NCc1c(c2sccc2)[nH]nc1
• Canonical SMILES: O=C(c1c(C)[nH]c(c1C)C(=O)C)NCc1cn[nH]c1c1cccs1
• InChI: InChI=1S/C17H18N4O2S/c1-9-14(10(2)20-15(9)11(3)22)17(23)18-7-12-8-19-21-16(12)13-5-4-6-24-13/h4-6,8,20H,7H2,1-3H3,(H,18,23)(H,19,21)
• InChIKey: SIJCPQVNOAVNRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-2,4-dimethyl-N-{[5-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}-1H-pyrrole-3-carboxamide
• IUPAC传统名: 5-acetyl-2,4-dimethyl-N-{[3-(thiophen-2-yl)-2H-pyrazol-4-yl]methyl}-1H-pyrrole-3-carboxamide
• 别名: 5-acetyl-2,4-dimethyl-N-{[5-(2-thienyl)-1H-pyrazol-4-yl]methyl}-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.557351
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.6910282
• LogD (pH = 7.4): 1.6881732
• Log P: 1.6911093
• 摩尔折射率: 95.4667 cm^3
• 极化性: 35.99266 Å^3
• 极化表面积: 90.64 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: 3
• 质子供体: 3
• Log P: 1.64
• LOG S: -3.09
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 5