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

• ChemBase编号: 608547
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(n(nc(c1)C)Cc1cc(ccc1)C)NC(=O)c1c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)Nc1cc(nn1Cc1cccc(c1)C)C)C
• InChI: InChI=1S/C19H22N4O2/c1-5-16-18(14(4)25-22-16)19(24)20-17-10-13(3)21-23(17)11-15-8-6-7-12(2)9-15/h6-10H,5,11H2,1-4H3,(H,20,24)
• InChIKey: QBIUSUVXLMEDGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-5-methyl-N-{3-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}-1,2-oxazole-4-carboxamide
• IUPAC传统名: 3-ethyl-5-methyl-N-{5-methyl-2-[(3-methylphenyl)methyl]pyrazol-3-yl}-1,2-oxazole-4-carboxamide
• 别名: 3-ethyl-5-methyl-N-[3-methyl-1-(3-methylbenzyl)-1H-pyrazol-5-yl]isoxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.406704
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3470056
• LogD (pH = 7.4): 3.3475115
• Log P: 3.3475592
• 摩尔折射率: 109.8036 cm^3
• 极化性: 35.991573 Å^3
• 极化表面积: 72.95 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: 4
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.81
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5