N-[2-(3-methylthiophen-2-yl)ethyl]-2-(1H-pyrazol-1-yl)butanamide

• ChemBase编号: 460752
• 分子式: C14H19N3OS
• 平均质量: 277.38516
• 单一同位素质量: 277.12488324
• SMILES: n1(C(C(=O)NCCc2c(ccs2)C)CC)nccc1
• Canonical SMILES: CCC(n1cccn1)C(=O)NCCc1sccc1C
• InChI: InChI=1S/C14H19N3OS/c1-3-12(17-9-4-7-16-17)14(18)15-8-5-13-11(2)6-10-19-13/h4,6-7,9-10,12H,3,5,8H2,1-2H3,(H,15,18)
• InChIKey: RCVJXTQLAVNNOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methylthiophen-2-yl)ethyl]-2-(1H-pyrazol-1-yl)butanamide
• IUPAC传统名: N-[2-(3-methylthiophen-2-yl)ethyl]-2-(pyrazol-1-yl)butanamide
• 别名: N-[2-(3-methyl-2-thienyl)ethyl]-2-(1H-pyrazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 15.262253
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8264418
• LogD (pH = 7.4): 2.826545
• Log P: 2.8265464
• 摩尔折射率: 88.1919 cm^3
• 极化性: 29.403818 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: 2.23
• LOG S: -3.13
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6