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

• ChemBase编号: 597263
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: c1(C(=O)NC(c2c(n(nc2)c2ccccc2)C)C)c(nc(s1)OC)C
• Canonical SMILES: COc1nc(c(s1)C(=O)NC(c1cnn(c1C)c1ccccc1)C)C
• InChI: InChI=1S/C18H20N4O2S/c1-11(20-17(23)16-12(2)21-18(24-4)25-16)15-10-19-22(13(15)3)14-8-6-5-7-9-14/h5-11H,1-4H3,(H,20,23)
• InChIKey: WXQKKBFNZCTYJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 98.0964 cm^3
• 极化性: 37.369156 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.362682
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.923077
• LogD (pH = 7.4): 2.9231696
• Log P: 2.9231713

Provided by Chembridge

• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.45