2-(5-acetylthiophen-3-yl)-N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]acetamide

• ChemBase编号: 511378
• 分子式: C17H23N3O2S
• 平均质量: 333.44842
• 单一同位素质量: 333.15109799
• SMILES: n1n(c(c(c1C)CCNC(=O)Cc1cc(sc1)C(=O)C)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)Cc1csc(c1)C(=O)C)C
• InChI: InChI=1S/C17H23N3O2S/c1-5-20-12(3)15(11(2)19-20)6-7-18-17(22)9-14-8-16(13(4)21)23-10-14/h8,10H,5-7,9H2,1-4H3,(H,18,22)
• InChIKey: GXXUAQQVWLTYCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]acetamide
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]acetamide
• 别名: 2-(5-acetyl-3-thienyl)-N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.741392
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6246545
• LogD (pH = 7.4): 1.6269608
• Log P: 1.6269903
• 摩尔折射率: 104.138 cm^3
• 极化性: 34.853424 Å^3
• 极化表面积: 63.99 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: 1
• Log P: 1.15
• LOG S: -2.61
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 7