3-(3-methoxyphenyl)-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 524882
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: c1(C(=O)N(C(c2nccs2)C)C)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)N(C(c1nccs1)C)C
• InChI: InChI=1S/C17H18N4O2S/c1-11(16-18-7-8-24-16)21(2)17(22)14-10-19-20-15(14)12-5-4-6-13(9-12)23-3/h4-11H,1-3H3,(H,19,20)
• InChIKey: DMCKLOHNKXGAJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenyl)-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-(3-methoxyphenyl)-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]-1H-pyrazole-4-carboxamide
• 别名: 3-(3-methoxyphenyl)-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.583388
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.475829
• LogD (pH = 7.4): 2.4757383
• Log P: 2.4760232
• 摩尔折射率: 93.4865 cm^3
• 极化性: 36.337547 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.61
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5