N-(2-methoxyethyl)-N-[(3-methylthiophen-2-yl)methyl]-2-(trimethyl-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 679119
• 分子式: C17H25N3O2S
• 平均质量: 335.4643
• 单一同位素质量: 335.16674806
• SMILES: n1(nc(c(c1C)C)C)CC(=O)N(Cc1c(ccs1)C)CCOC
• Canonical SMILES: COCCN(C(=O)Cn1nc(c(c1C)C)C)Cc1sccc1C
• InChI: InChI=1S/C17H25N3O2S/c1-12-6-9-23-16(12)10-19(7-8-22-5)17(21)11-20-15(4)13(2)14(3)18-20/h6,9H,7-8,10-11H2,1-5H3
• InChIKey: PDYZAVKVKBLYAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-[(3-methylthiophen-2-yl)methyl]-2-(trimethyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-(2-methoxyethyl)-N-[(3-methylthiophen-2-yl)methyl]-2-(trimethylpyrazol-1-yl)acetamide
• 别名: N-(2-methoxyethyl)-N-[(3-methyl-2-thienyl)methyl]-2-(3,4,5-trimethyl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.465404
• LogD (pH = 7.4): 2.4676235
• Log P: 2.4676518
• 摩尔折射率: 105.0312 cm^3
• 极化性: 35.394703 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.36
• LOG S: -4.51
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7