ethyl 1-(2,4-dimethylphenyl)-5-{[(1,2-oxazol-3-ylmethyl)amino]methyl}-1H-pyrazole-4-carboxylate

• ChemBase编号: 841243
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: n1(c(c(cn1)C(=O)OCC)CNCc1nocc1)c1c(cc(cc1)C)C
• Canonical SMILES: CCOC(=O)c1cnn(c1CNCc1nocc1)c1ccc(cc1C)C
• InChI: InChI=1S/C19H22N4O3/c1-4-25-19(24)16-11-21-23(17-6-5-13(2)9-14(17)3)18(16)12-20-10-15-7-8-26-22-15/h5-9,11,20H,4,10,12H2,1-3H3
• InChIKey: TVDKAASCQNFAFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2,4-dimethylphenyl)-5-{[(1,2-oxazol-3-ylmethyl)amino]methyl}-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 1-(2,4-dimethylphenyl)-5-{[(1,2-oxazol-3-ylmethyl)amino]methyl}pyrazole-4-carboxylate
• 别名: ethyl 1-(2,4-dimethylphenyl)-5-{[(3-isoxazolylmethyl)amino]methyl}-1H-pyrazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6982064
• LogD (pH = 7.4): 3.0869353
• Log P: 3.0950325
• 摩尔折射率: 99.9339 cm^3
• 极化性: 37.983772 Å^3
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.58
• LOG S: -4.22
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 6