1-(2-chlorophenyl)-3-{1-[1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}urea

• ChemBase编号: 467905
• 分子式: C21H24ClN7O2
• 平均质量: 441.91396
• 单一同位素质量: 441.16800072
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CCC(n2c(NC(=O)Nc3c(Cl)cccc3)ccn2)CC1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)c1cc(nn1C)C)Nc1ccccc1Cl
• InChI: InChI=1S/C21H24ClN7O2/c1-14-13-18(27(2)26-14)20(30)28-11-8-15(9-12-28)29-19(7-10-23-29)25-21(31)24-17-6-4-3-5-16(17)22/h3-7,10,13,15H,8-9,11-12H2,1-2H3,(H2,24,25,31)
• InChIKey: PTIDONUXJKPYJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chlorophenyl)-3-{1-[1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}urea
• IUPAC传统名: 1-(2-chlorophenyl)-3-{2-[1-(2,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]pyrazol-3-yl}urea
• 别名: N-(2-chlorophenyl)-N'-(1-{1-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}-1H-pyrazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 10.833768
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8267747
• LogD (pH = 7.4): 1.826803
• Log P: 1.8269571
• 摩尔折射率: 142.7795 cm^3
• 极化性: 44.09392 Å^3
• 极化表面积: 97.08 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: 6
• 质子供体: 2
• Log P: 1.17
• LOG S: -7.48
• 极化表面积: 97.08 Å^2
• 可自由旋转的化学键: 4