N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-2-oxo-2-(thiophen-2-yl)acetamide

• ChemBase编号: 510723
• 分子式: C15H17N3O2S
• 平均质量: 303.37938
• 单一同位素质量: 303.1041478
• SMILES: c1(n(ncc1C)C(C1CC1)C)NC(=O)C(=O)c1sccc1
• Canonical SMILES: O=C(C(=O)c1cccs1)Nc1c(C)cnn1C(C1CC1)C
• InChI: InChI=1S/C15H17N3O2S/c1-9-8-16-18(10(2)11-5-6-11)14(9)17-15(20)13(19)12-4-3-7-21-12/h3-4,7-8,10-11H,5-6H2,1-2H3,(H,17,20)
• InChIKey: MVRYXDVMDPNNOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-2-oxo-2-(thiophen-2-yl)acetamide
• IUPAC传统名: N-[2-(1-cyclopropylethyl)-4-methylpyrazol-3-yl]-2-oxo-2-(thiophen-2-yl)acetamide
• 别名: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-2-oxo-2-(2-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.329952
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0653422
• LogD (pH = 7.4): 3.0653899
• Log P: 3.0653956
• 摩尔折射率: 92.9816 cm^3
• 极化性: 30.54124 Å^3
• 极化表面积: 63.99 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: 3
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.46
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 5