3-chloro-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]thiophene-2-carboxamide

• ChemBase编号: 377621
• 分子式: C11H12ClN3OS
• 平均质量: 269.75048
• 单一同位素质量: 269.0389607
• SMILES: c1(C(=O)NCc2cn(nc2)CC)c(ccs1)Cl
• Canonical SMILES: CCn1ncc(c1)CNC(=O)c1sccc1Cl
• InChI: InChI=1S/C11H12ClN3OS/c1-2-15-7-8(6-14-15)5-13-11(16)10-9(12)3-4-17-10/h3-4,6-7H,2,5H2,1H3,(H,13,16)
• InChIKey: ZBAMYXKIMYNIIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]thiophene-2-carboxamide
• IUPAC传统名: 3-chloro-N-[(1-ethylpyrazol-4-yl)methyl]thiophene-2-carboxamide
• 别名: 3-chloro-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 12.869404
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0735538
• LogD (pH = 7.4): 2.073627
• Log P: 2.0736294
• 摩尔折射率: 79.9924 cm^3
• 极化性: 25.658562 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.31
• LOG S: -4.32
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3