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

• ChemBase编号: 325948
• 分子式: C12H14ClN3OS
• 平均质量: 283.77706
• 单一同位素质量: 283.05461076
• SMILES: c1(sc(cc1)Cl)C(=O)N(CCc1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)CCN(C(=O)c1ccc(s1)Cl)C
• InChI: InChI=1S/C12H14ClN3OS/c1-15(6-5-9-7-14-16(2)8-9)12(17)10-3-4-11(13)18-10/h3-4,7-8H,5-6H2,1-2H3
• InChIKey: IEDFHOYHMDNDRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]thiophene-2-carboxamide
• IUPAC传统名: 5-chloro-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]thiophene-2-carboxamide
• 别名: 5-chloro-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]thiophene-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3950527
• LogD (pH = 7.4): 2.3951533
• Log P: 2.3951547
• 摩尔折射率: 84.0554 cm^3
• 极化性: 27.517557 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 1.74
• LOG S: -2.76
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4