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

• ChemBase编号: 709022
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1(cn(nc1)c1c(OC)cccc1)C(=O)N(Cc1onc(c1)CC)C
• Canonical SMILES: CCc1noc(c1)CN(C(=O)c1cnn(c1)c1ccccc1OC)C
• InChI: InChI=1S/C18H20N4O3/c1-4-14-9-15(25-20-14)12-21(2)18(23)13-10-19-22(11-13)16-7-5-6-8-17(16)24-3/h5-11H,4,12H2,1-3H3
• InChIKey: FSQHJQJRZKCNDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1-(2-methoxyphenyl)-N-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1-(2-methoxyphenyl)-N-methylpyrazole-4-carboxamide
• 别名: N-[(3-ethyl-5-isoxazolyl)methyl]-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): 2.0403028
• LogD (pH = 7.4): 2.040311
• Log P: 2.040311
• 摩尔折射率: 94.9052 cm^3
• 极化性: 35.638836 Å^3
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.74
• LOG S: -3.17
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 6