3-(1-methyl-4-phenyl-1H-pyrazol-5-yl)-1-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}urea

• ChemBase编号: 669790
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(c(cnn1C)c1ccccc1)NC(=O)NCc1noc(c1)CC(C)C
• Canonical SMILES: CC(Cc1onc(c1)CNC(=O)Nc1n(C)ncc1c1ccccc1)C
• InChI: InChI=1S/C19H23N5O2/c1-13(2)9-16-10-15(23-26-16)11-20-19(25)22-18-17(12-21-24(18)3)14-7-5-4-6-8-14/h4-8,10,12-13H,9,11H2,1-3H3,(H2,20,22,25)
• InChIKey: AOHCZDOMUUYYLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-4-phenyl-1H-pyrazol-5-yl)-1-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}urea
• IUPAC传统名: 3-(2-methyl-4-phenylpyrazol-3-yl)-1-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}urea
• 别名: N-[(5-isobutylisoxazol-3-yl)methyl]-N'-(1-methyl-4-phenyl-1H-pyrazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.152959
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8895931
• LogD (pH = 7.4): 2.8896239
• Log P: 2.889625
• 摩尔折射率: 112.143 cm^3
• 极化性: 38.724556 Å^3
• 极化表面积: 84.98 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: 4
• 质子供体: 2
• Log P: 3.2
• LOG S: -4.51
• 极化表面积: 84.98 Å^2
• 可自由旋转的化学键: 6