5-acetyl-N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}thiophene-3-carboxamide

• ChemBase编号: 346726
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: c1(c(n(nc1)c1ncccc1)C)C(NC(=O)c1cc(sc1)C(=O)C)C
• Canonical SMILES: CC(c1cnn(c1C)c1ccccn1)NC(=O)c1csc(c1)C(=O)C
• InChI: InChI=1S/C18H18N4O2S/c1-11(21-18(24)14-8-16(13(3)23)25-10-14)15-9-20-22(12(15)2)17-6-4-5-7-19-17/h4-11H,1-3H3,(H,21,24)
• InChIKey: XSTUOHPLEWLNNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}thiophene-3-carboxamide
• IUPAC传统名: 5-acetyl-N-{1-[5-methyl-1-(pyridin-2-yl)pyrazol-4-yl]ethyl}thiophene-3-carboxamide
• 别名: 5-acetyl-N-{1-[5-methyl-1-(2-pyridinyl)-1H-pyrazol-4-yl]ethyl}-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.15265
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3211772
• LogD (pH = 7.4): 2.3213024
• Log P: 2.321304
• 摩尔折射率: 98.0252 cm^3
• 极化性: 36.15454 Å^3
• 极化表面积: 76.88 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: 5
• 质子供体: 1
• Log P: 2.59
• LOG S: -5.33
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 5