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

• ChemBase编号: 761205
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: c1(c(c(nn1C)C)CC)NC(=O)NCCCNc1ncc(cc1)C
• Canonical SMILES: CCc1c(C)nn(c1NC(=O)NCCCNc1ccc(cn1)C)C
• InChI: InChI=1S/C17H26N6O/c1-5-14-13(3)22-23(4)16(14)21-17(24)19-10-6-9-18-15-8-7-12(2)11-20-15/h7-8,11H,5-6,9-10H2,1-4H3,(H,18,20)(H2,19,21,24)
• InChIKey: JWGDWEYDFIRYPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.870444
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.71249914
• LogD (pH = 7.4): 1.7852448
• Log P: 1.9322633
• 摩尔折射率: 109.2308 cm^3
• 极化性: 35.573822 Å^3
• 极化表面积: 83.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.83
• LOG S: -4.03
• 极化表面积: 83.87 Å^2
• 可自由旋转的化学键: 7