N-{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-2-(pyridin-4-ylsulfanyl)acetamide

• ChemBase编号: 699527
• 分子式: C20H22N4O2S
• 平均质量: 382.47928
• 单一同位素质量: 382.14634696
• SMILES: c1(c(n(nc1)c1ccc(cc1)OC)C)C(NC(=O)CSc1ccncc1)C
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C(NC(=O)CSc1ccncc1)C
• InChI: InChI=1S/C20H22N4O2S/c1-14(23-20(25)13-27-18-8-10-21-11-9-18)19-12-22-24(15(19)2)16-4-6-17(26-3)7-5-16/h4-12,14H,13H2,1-3H3,(H,23,25)
• InChIKey: ACPYXPPHUAPMHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-2-(pyridin-4-ylsulfanyl)acetamide
• IUPAC传统名: N-{1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethyl}-2-(pyridin-4-ylsulfanyl)acetamide
• 别名: N-{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-2-(pyridin-4-ylthio)acetamide

理论计算性质

JChem

• Acid pKa: 13.699815
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1338797
• LogD (pH = 7.4): 2.2344396
• Log P: 2.2359302
• 摩尔折射率: 108.6171 cm^3
• 极化性: 41.993958 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.8
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7