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

• ChemBase编号: 684239
• 分子式: C16H24N4OS
• 平均质量: 320.45296
• 单一同位素质量: 320.16708241
• SMILES: n1n(c(c(c1C)CCNC(=O)Cc1sc(nc1C)C)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)Cc1sc(nc1C)C)C
• InChI: InChI=1S/C16H24N4OS/c1-6-20-12(4)14(10(2)19-20)7-8-17-16(21)9-15-11(3)18-13(5)22-15/h6-9H2,1-5H3,(H,17,21)
• InChIKey: JYSTUMLCEBCZIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.39919
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1979125
• LogD (pH = 7.4): 1.2020752
• Log P: 1.2021285
• 摩尔折射率: 100.87 cm^3
• 极化性: 33.741245 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.46
• LOG S: -2.78
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6