2-(5-acetylthiophen-3-yl)-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 514526
• 分子式: C19H19N3O2S
• 平均质量: 353.43806
• 单一同位素质量: 353.11979786
• SMILES: c1(scc(c1)CC(=O)N(Cc1ccc(n2nccc2)cc1)C)C(=O)C
• Canonical SMILES: O=C(N(Cc1ccc(cc1)n1cccn1)C)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C19H19N3O2S/c1-14(23)18-10-16(13-25-18)11-19(24)21(2)12-15-4-6-17(7-5-15)22-9-3-8-20-22/h3-10,13H,11-12H2,1-2H3
• InChIKey: JVDIZLQHFYMASY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-N-methyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}acetamide
• 别名: 2-(5-acetyl-3-thienyl)-N-methyl-N-[4-(1H-pyrazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.921623
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.532167
• LogD (pH = 7.4): 2.5322235
• Log P: 2.5322242
• 摩尔折射率: 99.2482 cm^3
• 极化性: 37.96878 Å^3
• 极化表面积: 55.2 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: 3
• 质子供体: 0
• Log P: 1.7
• LOG S: -3.23
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6