N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)-4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 563718
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(n(nc(c1C)CC)c1ccccc1)NC(=O)c1c(c(on1)C)COC
• Canonical SMILES: COCc1c(C)onc1C(=O)Nc1c(C)c(nn1c1ccccc1)CC
• InChI: InChI=1S/C19H22N4O3/c1-5-16-12(2)18(23(21-16)14-9-7-6-8-10-14)20-19(24)17-15(11-25-4)13(3)26-22-17/h6-10H,5,11H2,1-4H3,(H,20,24)
• InChIKey: KYUMPYXHWDTWQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)-4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(5-ethyl-4-methyl-2-phenylpyrazol-3-yl)-4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carboxamide
• 别名: N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)-4-(methoxymethyl)-5-methylisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.772676
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4111269
• LogD (pH = 7.4): 3.4111242
• Log P: 3.4113014
• 摩尔折射率: 101.2529 cm^3
• 极化性: 37.52106 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: 1.55
• LOG S: -3.1
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 6