1-ethyl-3,5-dimethyl-N-[2-(propylsulfanyl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 531232
• 分子式: C13H23N3OS
• 平均质量: 269.40622
• 单一同位素质量: 269.15618337
• SMILES: c1(c(nn(c1C)CC)C)C(=O)NCCSCCC
• Canonical SMILES: CCCSCCNC(=O)c1c(C)nn(c1C)CC
• InChI: InChI=1S/C13H23N3OS/c1-5-8-18-9-7-14-13(17)12-10(3)15-16(6-2)11(12)4/h5-9H2,1-4H3,(H,14,17)
• InChIKey: HFKALWUUJFZWFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3,5-dimethyl-N-[2-(propylsulfanyl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-ethyl-3,5-dimethyl-N-[2-(propylsulfanyl)ethyl]pyrazole-4-carboxamide
• 别名: 1-ethyl-3,5-dimethyl-N-[2-(propylthio)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.836655
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.730622
• LogD (pH = 7.4): 1.7310772
• Log P: 1.7310832
• 摩尔折射率: 89.874 cm^3
• 极化性: 29.374397 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: 2.61
• LOG S: -3.39
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 7