1-(2-hydroxypyridin-3-yl)-3-[1-(1-methyl-1H-pyrazol-4-yl)propyl]urea

• ChemBase编号: 381473
• 分子式: C13H17N5O2
• 平均质量: 275.30638
• 单一同位素质量: 275.13822481
• SMILES: c1(cn(nc1)C)C(NC(=O)Nc1c(nccc1)O)CC
• Canonical SMILES: CCC(c1cnn(c1)C)NC(=O)Nc1cccnc1O
• InChI: InChI=1S/C13H17N5O2/c1-3-10(9-7-15-18(2)8-9)16-13(20)17-11-5-4-6-14-12(11)19/h4-8,10H,3H2,1-2H3,(H,14,19)(H2,16,17,20)
• InChIKey: WKJDVQVCZXXNLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.451734
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.2655759
• LogD (pH = 7.4): 1.2653576
• Log P: 1.265737
• 摩尔折射率: 87.0907 cm^3
• 极化性: 27.93851 Å^3
• 极化表面积: 92.07 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: 4
• 质子供体: 3
• Log P: -0.25
• LOG S: -2.31
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 4