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

• ChemBase编号: 784950
• 分子式: C21H24N6O2
• 平均质量: 392.45426
• 单一同位素质量: 392.19607404
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2[nH]ccc2)CC1)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(Nc1ccccc1C)Nc1ccnn1C1CCN(CC1)C(=O)c1[nH]ccc1
• InChI: InChI=1S/C21H24N6O2/c1-15-5-2-3-6-17(15)24-21(29)25-19-8-12-23-27(19)16-9-13-26(14-10-16)20(28)18-7-4-11-22-18/h2-8,11-12,16,22H,9-10,13-14H2,1H3,(H2,24,25,29)
• InChIKey: CUPYZPPCLNKIOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.703626
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.2569273
• LogD (pH = 7.4): 2.2569666
• Log P: 2.2569878
• 摩尔折射率: 124.2798 cm^3
• 极化性: 41.29315 Å^3
• 极化表面积: 95.05 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: 3
• 质子供体: 3
• Log P: 0.81
• LOG S: -2.75
• 极化表面积: 95.05 Å^2
• 可自由旋转的化学键: 4