3-ethyl-4-methyl-N-[2-(methylsulfanyl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 635098
• 分子式: C10H17N3OS
• 平均质量: 227.32648
• 单一同位素质量: 227.10923318
• SMILES: c1([nH]nc(c1C)CC)C(=O)NCCSC
• Canonical SMILES: CSCCNC(=O)c1[nH]nc(c1C)CC
• InChI: InChI=1S/C10H17N3OS/c1-4-8-7(2)9(13-12-8)10(14)11-5-6-15-3/h4-6H2,1-3H3,(H,11,14)(H,12,13)
• InChIKey: GSDVZPXMVWKJRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-4-methyl-N-[2-(methylsulfanyl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-ethyl-4-methyl-N-[2-(methylsulfanyl)ethyl]-2H-pyrazole-3-carboxamide
• 别名: 3-ethyl-4-methyl-N-[2-(methylthio)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.817683
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.4093258
• LogD (pH = 7.4): 1.4094262
• Log P: 1.4094439
• 摩尔折射率: 64.9835 cm^3
• 极化性: 23.942896 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.67
• LOG S: -3.52
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 3