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

• ChemBase编号: 865590
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(c(c(nn1C)C)c1ccc(cc1)OC)NC(=O)N(C(c1nocc1)C)C
• Canonical SMILES: COc1ccc(cc1)c1c(C)nn(c1NC(=O)N(C(c1nocc1)C)C)C
• InChI: InChI=1S/C19H23N5O3/c1-12-17(14-6-8-15(26-5)9-7-14)18(24(4)21-12)20-19(25)23(3)13(2)16-10-11-27-22-16/h6-11,13H,1-5H3,(H,20,25)
• InChIKey: IWKMJAXEHULMEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.084701
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2017996
• LogD (pH = 7.4): 2.202088
• Log P: 2.2020926
• 摩尔折射率: 113.765 cm^3
• 极化性: 39.403893 Å^3
• 极化表面积: 85.42 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: 5
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.42
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 5