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

• ChemBase编号: 327697
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c1(c(c(nn1C)C)c1c(OC)cccc1)NC(=O)N(Cc1c(onc1C)C)C
• Canonical SMILES: COc1ccccc1c1c(C)nn(c1NC(=O)N(Cc1c(C)noc1C)C)C
• InChI: InChI=1S/C20H25N5O3/c1-12-16(14(3)28-23-12)11-24(4)20(26)21-19-18(13(2)22-25(19)5)15-9-7-8-10-17(15)27-6/h7-10H,11H2,1-6H3,(H,21,26)
• InChIKey: UZFNHGFSXRYHOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.918185
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8824687
• LogD (pH = 7.4): 1.8827828
• Log P: 1.8827881
• 摩尔折射率: 119.5345 cm^3
• 极化性: 41.093193 Å^3
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.89
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 5