1-(2-methylphenyl)-3-{1-[1-(pyrimidin-2-yl)piperidin-4-yl]-1H-pyrazol-5-yl}urea

• ChemBase编号: 476273
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: c1(n(ncc1)C1CCN(c2ncccn2)CC1)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(Nc1ccccc1C)Nc1ccnn1C1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C20H23N7O/c1-15-5-2-3-6-17(15)24-20(28)25-18-7-12-23-27(18)16-8-13-26(14-9-16)19-21-10-4-11-22-19/h2-7,10-12,16H,8-9,13-14H2,1H3,(H2,24,25,28)
• InChIKey: FUJMIWUWWOQHQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylphenyl)-3-{1-[1-(pyrimidin-2-yl)piperidin-4-yl]-1H-pyrazol-5-yl}urea
• IUPAC传统名: 1-(2-methylphenyl)-3-{2-[1-(pyrimidin-2-yl)piperidin-4-yl]pyrazol-3-yl}urea
• 别名: N-(2-methylphenyl)-N'-[1-(1-pyrimidin-2-ylpiperidin-4-yl)-1H-pyrazol-5-yl]urea

理论计算性质

JChem

• Acid pKa: 11.707451
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8201234
• LogD (pH = 7.4): 2.82238
• Log P: 2.8224297
• 摩尔折射率: 121.8106 cm^3
• 极化性: 40.012066 Å^3
• 极化表面积: 87.97 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: 2
• Log P: 3.29
• LOG S: -4.76
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 4