N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-2-(pyridin-4-ylsulfanyl)acetamide

• ChemBase编号: 838059
• 分子式: C18H26N4O2S
• 平均质量: 362.48964
• 单一同位素质量: 362.17764709
• SMILES: c1(c(n(nc1C)CC)C)CN(C(=O)CSc1ccncc1)CCOC
• Canonical SMILES: COCCN(C(=O)CSc1ccncc1)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C18H26N4O2S/c1-5-22-15(3)17(14(2)20-22)12-21(10-11-24-4)18(23)13-25-16-6-8-19-9-7-16/h6-9H,5,10-13H2,1-4H3
• InChIKey: MTHNWODMYVUTOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-2-(pyridin-4-ylsulfanyl)acetamide
• IUPAC传统名: N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(2-methoxyethyl)-2-(pyridin-4-ylsulfanyl)acetamide
• 别名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-2-(pyridin-4-ylthio)acetamide

理论计算性质

JChem

• Acid pKa: 18.77565
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8800701
• LogD (pH = 7.4): 0.98243326
• Log P: 0.98394656
• 摩尔折射率: 113.5571 cm^3
• 极化性: 38.957756 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 1.52
• LOG S: -3.15
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 9