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

• ChemBase编号: 353862
• 分子式: C13H18N4O2S
• 平均质量: 294.37262
• 单一同位素质量: 294.11504684
• SMILES: c1(n(ncc1)C)C(NC(=O)Cc1nc(sc1)C)COC
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)Cc1csc(n1)C
• InChI: InChI=1S/C13H18N4O2S/c1-9-15-10(8-20-9)6-13(18)16-11(7-19-3)12-4-5-14-17(12)2/h4-5,8,11H,6-7H2,1-3H3,(H,16,18)
• InChIKey: BXLNTXPSFVZTPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.259404
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.27910268
• LogD (pH = 7.4): 0.28053755
• Log P: 0.28056127
• 摩尔折射率: 87.4688 cm^3
• 极化性: 29.200844 Å^3
• 极化表面积: 69.04 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: 4
• 质子供体: 1
• Log P: -0.54
• LOG S: -2.2
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6