N-methyl-2-(5-methyl-1H-pyrazol-1-yl)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}acetamide

• ChemBase编号: 584068
• 分子式: C15H16N4OS2
• 平均质量: 332.44374
• 单一同位素质量: 332.07655315
• SMILES: n1(CC(=O)N(Cc2nc(sc2)c2sccc2)C)nccc1C
• Canonical SMILES: O=C(N(Cc1csc(n1)c1cccs1)C)Cn1nccc1C
• InChI: InChI=1S/C15H16N4OS2/c1-11-5-6-16-19(11)9-14(20)18(2)8-12-10-22-15(17-12)13-4-3-7-21-13/h3-7,10H,8-9H2,1-2H3
• InChIKey: MZMMJZLEHYVBRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(5-methyl-1H-pyrazol-1-yl)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• IUPAC传统名: N-methyl-2-(5-methylpyrazol-1-yl)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• 别名: N-methyl-2-(5-methyl-1H-pyrazol-1-yl)-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9853672
• LogD (pH = 7.4): 1.9857117
• Log P: 1.9857161
• 摩尔折射率: 109.1016 cm^3
• 极化性: 33.820084 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: 2.3
• LOG S: -3.59
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5