N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 446852
• 分子式: C15H22N4O2S
• 平均质量: 322.42578
• 单一同位素质量: 322.14634696
• SMILES: c1(C(=O)N(Cc2cn(nc2)CC)CCOC)c(nc(s1)C)C
• Canonical SMILES: COCCN(C(=O)c1sc(nc1C)C)Cc1cnn(c1)CC
• InChI: InChI=1S/C15H22N4O2S/c1-5-19-10-13(8-16-19)9-18(6-7-21-4)15(20)14-11(2)17-12(3)22-14/h8,10H,5-7,9H2,1-4H3
• InChIKey: DIQOZVKNNHXSID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[(1-ethylpyrazol-4-yl)methyl]-N-(2-methoxyethyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide
• 别名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.77890736
• LogD (pH = 7.4): 0.7790689
• Log P: 0.779071
• 摩尔折射率: 98.2626 cm^3
• 极化性: 32.59215 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.06
• LOG S: -2.91
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7