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

• ChemBase编号: 521196
• 分子式: C18H19N5OS
• 平均质量: 353.44136
• 单一同位素质量: 353.13103125
• SMILES: n1(c(c(cn1)C(NC(=O)CSc1ncccc1)C)C)c1ncccc1
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1ccccn1)C)CSc1ccccn1
• InChI: InChI=1S/C18H19N5OS/c1-13(22-17(24)12-25-18-8-4-6-10-20-18)15-11-21-23(14(15)2)16-7-3-5-9-19-16/h3-11,13H,12H2,1-2H3,(H,22,24)
• InChIKey: YDGNFGKAAGXKEA-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-(pyridin-2-ylsulfanyl)acetamide
• IUPAC传统名: N-{1-[5-methyl-1-(pyridin-2-yl)pyrazol-4-yl]ethyl}-2-(pyridin-2-ylsulfanyl)acetamide
• 别名: N-{1-[5-methyl-1-(2-pyridinyl)-1H-pyrazol-4-yl]ethyl}-2-(2-pyridinylthio)acetamide

理论计算性质

JChem

• Acid pKa: 13.755979
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3618693
• LogD (pH = 7.4): 2.3648062
• Log P: 2.364844
• 摩尔折射率: 100.624 cm^3
• 极化性: 37.930073 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: 2.12
• LOG S: -4.86
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6