N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}-2-(methylsulfanyl)benzamide

• ChemBase编号: 839176
• 分子式: C19H20N4OS
• 平均质量: 352.4533
• 单一同位素质量: 352.13578228
• SMILES: c1(c(n(nc1)c1ncccc1)C)C(NC(=O)c1c(SC)cccc1)C
• Canonical SMILES: CSc1ccccc1C(=O)NC(c1cnn(c1C)c1ccccn1)C
• InChI: InChI=1S/C19H20N4OS/c1-13(22-19(24)15-8-4-5-9-17(15)25-3)16-12-21-23(14(16)2)18-10-6-7-11-20-18/h4-13H,1-3H3,(H,22,24)
• InChIKey: HJIBBNGICYROED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}-2-(methylsulfanyl)benzamide
• IUPAC传统名: N-{1-[5-methyl-1-(pyridin-2-yl)pyrazol-4-yl]ethyl}-2-(methylsulfanyl)benzamide
• 别名: N-{1-[5-methyl-1-(2-pyridinyl)-1H-pyrazol-4-yl]ethyl}-2-(methylthio)benzamide

理论计算性质

JChem

• Acid pKa: 14.440945
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4788654
• LogD (pH = 7.4): 3.4789908
• Log P: 3.4789925
• 摩尔折射率: 103.4914 cm^3
• 极化性: 38.594345 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 2.65
• LOG S: -5.62
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4