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

• ChemBase编号: 538221
• 分子式: C12H21N3OS
• 平均质量: 255.37964
• 单一同位素质量: 255.14053331
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCCSCC
• Canonical SMILES: CCSCCNC(=O)c1cnn(c1C)CCC
• InChI: InChI=1S/C12H21N3OS/c1-4-7-15-10(3)11(9-14-15)12(16)13-6-8-17-5-2/h9H,4-8H2,1-3H3,(H,13,16)
• InChIKey: RDYITGLXHWRXBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.759802
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5996685
• LogD (pH = 7.4): 1.5997123
• Log P: 1.5997131
• 摩尔折射率: 85.2825 cm^3
• 极化性: 27.614698 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: 2.15
• LOG S: -2.9
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 7