N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-5-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 838563
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(noc(c1)C(C)C)C(=O)N(Cc1cn(nc1)c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)c1noc(c1)C(C)C)C
• InChI: InChI=1S/C19H22N4O3/c1-13(2)18-9-17(21-26-18)19(24)22(3)11-14-10-20-23(12-14)15-6-5-7-16(8-15)25-4/h5-10,12-13H,11H2,1-4H3
• InChIKey: RAXLFUYMNZSIRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-5-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-isopropyl-N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-N-methyl-1,2-oxazole-3-carboxamide
• 别名: 5-isopropyl-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methylisoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7612796
• LogD (pH = 7.4): 2.7613106
• Log P: 2.7613108
• 摩尔折射率: 99.5826 cm^3
• 极化性: 37.478848 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: 2.79
• LOG S: -4.17
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 6