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

• ChemBase编号: 726828
• 分子式: C17H26N4OS
• 平均质量: 334.47954
• 单一同位素质量: 334.18273247
• SMILES: n1(nc(c(c1C)CC)C)CC(=O)N(C(c1nc(sc1C)C)C)C
• Canonical SMILES: CCc1c(C)nn(c1C)CC(=O)N(C(c1nc(sc1C)C)C)C
• InChI: InChI=1S/C17H26N4OS/c1-8-15-10(2)19-21(11(15)3)9-16(22)20(7)12(4)17-13(5)23-14(6)18-17/h12H,8-9H2,1-7H3
• InChIKey: ODRNYFCIAIRQMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6054156
• LogD (pH = 7.4): 2.6107793
• Log P: 2.6108477
• 摩尔折射率: 105.3347 cm^3
• 极化性: 35.58255 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.82
• LOG S: -4.05
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5