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

• ChemBase编号: 533388
• 分子式: C15H20N4OS
• 平均质量: 304.4105
• 单一同位素质量: 304.13578228
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCCSc1ncccc1
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCCSc1ccccn1
• InChI: InChI=1S/C15H20N4OS/c1-3-9-19-12(2)13(11-18-19)15(20)17-8-10-21-14-6-4-5-7-16-14/h4-7,11H,3,8-10H2,1-2H3,(H,17,20)
• InChIKey: ITCWFWSZIMFTHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.759621
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0977361
• LogD (pH = 7.4): 2.1013057
• Log P: 2.1013515
• 摩尔折射率: 98.5665 cm^3
• 极化性: 32.62502 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.34
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7