N-{[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl}-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 485909
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCc1noc(c1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1onc(c1)CNC(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C19H22N4O3/c1-12(2)16-10-17(23(3)21-16)19(24)20-11-14-9-18(26-22-14)13-6-5-7-15(8-13)25-4/h5-10,12H,11H2,1-4H3,(H,20,24)
• InChIKey: UXAMUPKPWQFQEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl}-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-isopropyl-N-{[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl}-2-methylpyrazole-3-carboxamide
• 别名: 3-isopropyl-N-{[5-(3-methoxyphenyl)-3-isoxazolyl]methyl}-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.145713
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3502848
• LogD (pH = 7.4): 2.3503602
• Log P: 2.3503613
• 摩尔折射率: 109.6162 cm^3
• 极化性: 38.071625 Å^3
• 极化表面积: 82.18 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: 1
• Log P: 1.57
• LOG S: -3.12
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 6