3-(4-methoxyphenyl)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 579467
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: c1(C(=O)N(C(c2nocc2)C)C)cc(n[nH]1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)N(C(c1nocc1)C)C
• InChI: InChI=1S/C17H18N4O3/c1-11(14-8-9-24-20-14)21(2)17(22)16-10-15(18-19-16)12-4-6-13(23-3)7-5-12/h4-11H,1-3H3,(H,18,19)
• InChIKey: UZTOJOGLKAYMGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenyl)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(4-methoxyphenyl)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-2H-pyrazole-3-carboxamide
• 别名: N-[1-(3-isoxazolyl)ethyl]-3-(4-methoxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.424614
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1100106
• LogD (pH = 7.4): 2.1060982
• Log P: 2.1100824
• 摩尔折射率: 89.7484 cm^3
• 极化性: 34.541954 Å^3
• 极化表面积: 84.25 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: 5
• 质子供体: 1
• Log P: 0.04
• LOG S: -2.92
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 5