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

• ChemBase编号: 779165
• 分子式: C16H21N3OS
• 平均质量: 303.42244
• 单一同位素质量: 303.14053331
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCCSc1ccccc1
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCCSc1ccccc1
• InChI: InChI=1S/C16H21N3OS/c1-3-10-19-13(2)15(12-18-19)16(20)17-9-11-21-14-7-5-4-6-8-14/h4-8,12H,3,9-11H2,1-2H3,(H,17,20)
• InChIKey: AKLCTPSLAKXUEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.759633
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.724522
• LogD (pH = 7.4): 2.7245657
• Log P: 2.7245665
• 摩尔折射率: 100.4099 cm^3
• 极化性: 33.50189 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 3.24
• LOG S: -4.18
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 7