N-[4-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-2-(methylsulfanyl)acetamide

• ChemBase编号: 759484
• 分子式: C12H21N3OS
• 平均质量: 255.37964
• 单一同位素质量: 255.14053331
• SMILES: c1(n(ncc1C)C(CC)CC)NC(=O)CSC
• Canonical SMILES: CSCC(=O)Nc1c(C)cnn1C(CC)CC
• InChI: InChI=1S/C12H21N3OS/c1-5-10(6-2)15-12(9(3)7-13-15)14-11(16)8-17-4/h7,10H,5-6,8H2,1-4H3,(H,14,16)
• InChIKey: HDSBVHYLDQWBSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-2-(methylsulfanyl)acetamide
• IUPAC传统名: N-[4-methyl-2-(pentan-3-yl)pyrazol-3-yl]-2-(methylsulfanyl)acetamide
• 别名: N-[1-(1-ethylpropyl)-4-methyl-1H-pyrazol-5-yl]-2-(methylthio)acetamide

理论计算性质

JChem

• Acid pKa: 13.823648
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6734698
• LogD (pH = 7.4): 2.67353
• Log P: 2.673531
• 摩尔折射率: 84.8145 cm^3
• 极化性: 27.816357 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.55
• LOG S: -2.39
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6