3-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-1-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]urea

• ChemBase编号: 325795
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)N(Cc1noc(c1)c1ccccc1)C
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)N(Cc1noc(c1)c1ccccc1)C)C
• InChI: InChI=1S/C19H23N5O2/c1-5-24-14(3)18(13(2)21-24)20-19(25)23(4)12-16-11-17(26-22-16)15-9-7-6-8-10-15/h6-11H,5,12H2,1-4H3,(H,20,25)
• InChIKey: FQVGJEXIZZHIEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-1-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]urea
• IUPAC传统名: 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]urea
• 别名: N'-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-[(5-phenylisoxazol-3-yl)methyl]urea

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.299225
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1773903
• LogD (pH = 7.4): 2.1780186
• Log P: 2.1780791
• 摩尔折射率: 113.3304 cm^3
• 极化性: 38.6482 Å^3
• 极化表面积: 76.19 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.77
• 极化表面积: 76.19 Å^2