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

• ChemBase编号: 529472
• 分子式: C16H18N4OS2
• 平均质量: 346.47032
• 单一同位素质量: 346.09220322
• SMILES: c1(CC(=O)N(Cc2cc(n[nH]2)c2sccc2)C)sc(nc1C)C
• Canonical SMILES: O=C(N(Cc1[nH]nc(c1)c1cccs1)C)Cc1sc(nc1C)C
• InChI: InChI=1S/C16H18N4OS2/c1-10-15(23-11(2)17-10)8-16(21)20(3)9-12-7-13(19-18-12)14-5-4-6-22-14/h4-7H,8-9H2,1-3H3,(H,18,19)
• InChIKey: UEJRYUJPHZCSQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-N-methyl-N-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-N-methyl-N-{[5-(thiophen-2-yl)-2H-pyrazol-3-yl]methyl}acetamide
• 别名: 2-(2,4-dimethyl-1,3-thiazol-5-yl)-N-methyl-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): 2.054045
• LogD (pH = 7.4): 2.0559263
• Log P: 2.0559528
• 摩尔折射率: 92.8375 cm^3
• 极化性: 36.21867 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: 1.95
• LOG S: -3.38
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5