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

• ChemBase编号: 712686
• 分子式: C15H16N4OS2
• 平均质量: 332.44374
• 单一同位素质量: 332.07655315
• SMILES: c1(n[nH]c(c1)CN(C(=O)Cc1nc(sc1)C)C)c1sccc1
• Canonical SMILES: O=C(N(Cc1[nH]nc(c1)c1cccs1)C)Cc1csc(n1)C
• InChI: InChI=1S/C15H16N4OS2/c1-10-16-12(9-22-10)7-15(20)19(2)8-11-6-13(18-17-11)14-4-3-5-21-14/h3-6,9H,7-8H2,1-2H3,(H,17,18)
• InChIKey: WFZGDXJGSJVGOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.68439
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1766086
• LogD (pH = 7.4): 2.1779737
• Log P: 2.1779935
• 摩尔折射率: 88.0899 cm^3
• 极化性: 34.462513 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 1.61
• LOG S: -3.0
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5