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

• ChemBase编号: 836368
• 分子式: C17H29N3O2S
• 平均质量: 339.49606
• 单一同位素质量: 339.19804818
• SMILES: c1(c(n(nc1C)CC)C)CN(C(=O)C(SCC=C)C)CCOC
• Canonical SMILES: COCCN(C(=O)C(SCC=C)C)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C17H29N3O2S/c1-7-11-23-15(5)17(21)19(9-10-22-6)12-16-13(3)18-20(8-2)14(16)4/h7,15H,1,8-12H2,2-6H3
• InChIKey: MEIAWYGIBMVYRA-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-(prop-2-en-1-ylsulfanyl)propanamide
• IUPAC传统名: N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(2-methoxyethyl)-2-(prop-2-en-1-ylsulfanyl)propanamide
• 别名: 2-(allylthio)-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.018033
• LogD (pH = 7.4): 2.0199473
• Log P: 2.0199716
• 摩尔折射率: 109.4946 cm^3
• 极化性: 37.401672 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.66
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 10