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

• ChemBase编号: 538772
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: n1(c(c(cn1)C(NC(=O)CSc1ncccn1)C)C)c1c(C)cccc1
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1ccccc1C)C)CSc1ncccn1
• InChI: InChI=1S/C19H21N5OS/c1-13-7-4-5-8-17(13)24-15(3)16(11-22-24)14(2)23-18(25)12-26-19-20-9-6-10-21-19/h4-11,14H,12H2,1-3H3,(H,23,25)
• InChIKey: OZWIBEFAEWJMKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-2-(pyrimidin-2-ylsulfanyl)acetamide
• IUPAC传统名: N-{1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl}-2-(pyrimidin-2-ylsulfanyl)acetamide
• 别名: N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-2-(2-pyrimidinylthio)acetamide

理论计算性质

JChem

• Acid pKa: 13.827232
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8798127
• LogD (pH = 7.4): 2.8799686
• Log P: 2.8799708
• 摩尔折射率: 105.9623 cm^3
• 极化性: 40.385372 Å^3
• 极化表面积: 72.7 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: 5
• 质子供体: 1
• Log P: 2.41
• LOG S: -5.34
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6