2-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 424371
• 分子式: C17H19N3O3S
• 平均质量: 345.41606
• 单一同位素质量: 345.11471248
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)N(Cc1cc(n2nccc2)ccc1)C
• Canonical SMILES: O=C(N(Cc1cccc(c1)n1cccn1)C)CC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C17H19N3O3S/c1-19(17(21)11-15-6-9-24(22,23)13-15)12-14-4-2-5-16(10-14)20-8-3-7-18-20/h2-10,15H,11-13H2,1H3
• InChIKey: XFKPZGNCTZHSMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-N-methyl-N-{[3-(pyrazol-1-yl)phenyl]methyl}acetamide
• 别名: 2-(1,1-dioxido-2,3-dihydro-3-thienyl)-N-methyl-N-[3-(1H-pyrazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.797038
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4366111
• LogD (pH = 7.4): 0.4366676
• Log P: 0.43666834
• 摩尔折射率: 93.2564 cm^3
• 极化性: 36.550858 Å^3
• 极化表面积: 72.27 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: 4
• 质子供体: 0
• Log P: 0.32
• LOG S: -3.3
• 极化表面积: 72.27 Å^2
• 可自由旋转的化学键: 5