5-methyl-1-(pyridin-2-yl)-N-[2-(pyridin-2-ylsulfanyl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 786980
• 分子式: C17H17N5OS
• 平均质量: 339.41478
• 单一同位素质量: 339.11538119
• SMILES: c1(c(n(nc1)c1ncccc1)C)C(=O)NCCSc1ncccc1
• Canonical SMILES: O=C(c1cnn(c1C)c1ccccn1)NCCSc1ccccn1
• InChI: InChI=1S/C17H17N5OS/c1-13-14(12-21-22(13)15-6-2-4-8-18-15)17(23)20-10-11-24-16-7-3-5-9-19-16/h2-9,12H,10-11H2,1H3,(H,20,23)
• InChIKey: WDDKGMVBGMJNBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-(pyridin-2-yl)-N-[2-(pyridin-2-ylsulfanyl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-methyl-1-(pyridin-2-yl)-N-[2-(pyridin-2-ylsulfanyl)ethyl]pyrazole-4-carboxamide
• 别名: 5-methyl-1-pyridin-2-yl-N-[2-(pyridin-2-ylthio)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.61842
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2531438
• LogD (pH = 7.4): 2.2567189
• Log P: 2.256765
• 摩尔折射率: 96.9088 cm^3
• 极化性: 35.883183 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: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.36
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6