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

• ChemBase编号: 489769
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c1(n(ncc1)C1CCN(C(=O)C(=O)CC)CC1)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: CCC(=O)C(=O)N1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C20H25N5O3/c1-3-17(26)19(27)24-12-9-15(10-13-24)25-18(8-11-21-25)23-20(28)22-16-7-5-4-6-14(16)2/h4-8,11,15H,3,9-10,12-13H2,1-2H3,(H2,22,23,28)
• InChIKey: FCLULJVXZJUXEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylphenyl)-3-{1-[1-(2-oxobutanoyl)piperidin-4-yl]-1H-pyrazol-5-yl}urea
• IUPAC传统名: 1-(2-methylphenyl)-3-{2-[1-(2-oxobutanoyl)piperidin-4-yl]pyrazol-3-yl}urea
• 别名: N-(2-methylphenyl)-N'-{1-[1-(2-oxobutanoyl)piperidin-4-yl]-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): 2.3926234
• LogD (pH = 7.4): 2.3926625
• Log P: 2.3926835
• 摩尔折射率: 118.9459 cm^3
• 极化性: 39.817513 Å^3
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.36
• LOG S: -3.16
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 5