N-ethyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N'-[2-(methylsulfanyl)phenyl]butanediamide

• ChemBase编号: 628526
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: c1(cn(nc1)CC)CN(C(=O)CCC(=O)Nc1c(SC)cccc1)CC
• Canonical SMILES: CCN(C(=O)CCC(=O)Nc1ccccc1SC)Cc1cnn(c1)CC
• InChI: InChI=1S/C19H26N4O2S/c1-4-22(13-15-12-20-23(5-2)14-15)19(25)11-10-18(24)21-16-8-6-7-9-17(16)26-3/h6-9,12,14H,4-5,10-11,13H2,1-3H3,(H,21,24)
• InChIKey: DIHSWBCOMQJDKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N'-[2-(methylsulfanyl)phenyl]butanediamide
• IUPAC传统名: N-ethyl-N-[(1-ethylpyrazol-4-yl)methyl]-N'-[2-(methylsulfanyl)phenyl]succinamide
• 别名: N-ethyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N'-[2-(methylthio)phenyl]succinamide

理论计算性质

JChem

• Acid pKa: 13.134188
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1703196
• LogD (pH = 7.4): 2.170393
• Log P: 2.1703947
• 摩尔折射率: 119.202 cm^3
• 极化性: 40.5164 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.75
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 9