1-(1-hydroxybutan-2-yl)-3-(1-methyl-1H-pyrazol-4-yl)-1-(pyridin-2-ylmethyl)urea

• ChemBase编号: 539343
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: C(=O)(N(Cc1ncccc1)C(CO)CC)Nc1cn(nc1)C
• Canonical SMILES: CCC(N(C(=O)Nc1cnn(c1)C)Cc1ccccn1)CO
• InChI: InChI=1S/C15H21N5O2/c1-3-14(11-21)20(10-12-6-4-5-7-16-12)15(22)18-13-8-17-19(2)9-13/h4-9,14,21H,3,10-11H2,1-2H3,(H,18,22)
• InChIKey: JQJVJLFDGZIEGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-hydroxybutan-2-yl)-3-(1-methyl-1H-pyrazol-4-yl)-1-(pyridin-2-ylmethyl)urea
• IUPAC传统名: 1-(1-hydroxybutan-2-yl)-3-(1-methylpyrazol-4-yl)-1-(pyridin-2-ylmethyl)urea
• 别名: N-[1-(hydroxymethyl)propyl]-N'-(1-methyl-1H-pyrazol-4-yl)-N-(pyridin-2-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 11.268843
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.572249
• LogD (pH = 7.4): 0.5896081
• Log P: 0.58989084
• 摩尔折射率: 95.4631 cm^3
• 极化性: 31.617865 Å^3
• 极化表面积: 83.28 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: 0.01
• LOG S: -1.43
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 6