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

• ChemBase编号: 469631
• 分子式: C19H24ClN5O2
• 平均质量: 389.87916
• 单一同位素质量: 389.16185271
• SMILES: c1(n(ncc1)C1CCN(C(=O)C(C)C)CC1)NC(=O)Nc1c(Cl)cccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)C(C)C)Nc1ccccc1Cl
• InChI: InChI=1S/C19H24ClN5O2/c1-13(2)18(26)24-11-8-14(9-12-24)25-17(7-10-21-25)23-19(27)22-16-6-4-3-5-15(16)20/h3-7,10,13-14H,8-9,11-12H2,1-2H3,(H2,22,23,27)
• InChIKey: YWZRESVUYGRKAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.833768
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7370112
• LogD (pH = 7.4): 2.7369208
• Log P: 2.7370734
• 摩尔折射率: 117.938 cm^3
• 极化性: 39.86683 Å^3
• 极化表面积: 79.26 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: 2
• Log P: 2.87
• LOG S: -4.49
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4