1-(2-methylphenyl)-3-{1-[1-(6-methylpyridine-2-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}urea

• ChemBase编号: 674604
• 分子式: C23H26N6O2
• 平均质量: 418.49154
• 单一同位素质量: 418.2117241
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2nc(ccc2)C)CC1)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(Nc1ccccc1C)Nc1ccnn1C1CCN(CC1)C(=O)c1cccc(n1)C
• InChI: InChI=1S/C23H26N6O2/c1-16-6-3-4-8-19(16)26-23(31)27-21-10-13-24-29(21)18-11-14-28(15-12-18)22(30)20-9-5-7-17(2)25-20/h3-10,13,18H,11-12,14-15H2,1-2H3,(H2,26,27,31)
• InChIKey: AYDPQMSHORYUBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylphenyl)-3-{1-[1-(6-methylpyridine-2-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}urea
• IUPAC传统名: 1-(2-methylphenyl)-3-{2-[1-(6-methylpyridine-2-carbonyl)piperidin-4-yl]pyrazol-3-yl}urea
• 别名: N-(2-methylphenyl)-N'-(1-{1-[(6-methyl-2-pyridinyl)carbonyl]-4-piperidinyl}-1H-pyrazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 11.707451
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5565023
• LogD (pH = 7.4): 2.5566285
• Log P: 2.5566506
• 摩尔折射率: 131.7061 cm^3
• 极化性: 44.447815 Å^3
• 极化表面积: 92.15 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: 5
• 质子供体: 2
• Log P: 1.42
• LOG S: -7.26
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 4