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

• ChemBase编号: 591396
• 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)cn(nc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N(C(c1ccon1)C)C
• InChI: InChI=1S/C17H18N4O3/c1-12(14-8-9-24-19-14)20(2)17(22)13-10-18-21(11-13)15-6-4-5-7-16(15)23-3/h4-12H,1-3H3
• InChIKey: WCSMTKLQJJSGDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.938635
• LogD (pH = 7.4): 1.9386401
• Log P: 1.9386401
• 摩尔折射率: 89.781 cm^3
• 极化性: 33.88046 Å^3
• 极化表面积: 73.39 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: 0
• Log P: 1.09
• LOG S: -2.51
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 5