3-(3-methoxy-1,5-dimethyl-1H-pyrazol-4-yl)-1-{2-[(3-methylpyridin-2-yl)amino]ethyl}urea

• ChemBase编号: 745022
• 分子式: C15H22N6O2
• 平均质量: 318.37418
• 单一同位素质量: 318.18042397
• SMILES: c1(c(nn(c1C)C)OC)NC(=O)NCCNc1ncccc1C
• Canonical SMILES: COc1nn(c(c1NC(=O)NCCNc1ncccc1C)C)C
• InChI: InChI=1S/C15H22N6O2/c1-10-6-5-7-16-13(10)17-8-9-18-15(22)19-12-11(2)21(3)20-14(12)23-4/h5-7H,8-9H2,1-4H3,(H,16,17)(H2,18,19,22)
• InChIKey: QIFDXKONZFXNFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxy-1,5-dimethyl-1H-pyrazol-4-yl)-1-{2-[(3-methylpyridin-2-yl)amino]ethyl}urea
• IUPAC传统名: 3-(3-methoxy-1,5-dimethylpyrazol-4-yl)-1-{2-[(3-methylpyridin-2-yl)amino]ethyl}urea
• 别名: N-(3-methoxy-1,5-dimethyl-1H-pyrazol-4-yl)-N'-{2-[(3-methylpyridin-2-yl)amino]ethyl}urea

理论计算性质

JChem

• Acid pKa: 10.410494
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.07714144
• LogD (pH = 7.4): 1.1591283
• Log P: 1.3299998
• 摩尔折射率: 102.8048 cm^3
• 极化性: 32.68116 Å^3
• 极化表面积: 93.1 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: 3
• Log P: 1.47
• LOG S: -2.78
• 极化表面积: 93.1 Å^2
• 可自由旋转的化学键: 6