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

• ChemBase编号: 337182
• 分子式: C24H26ClN5O2
• 平均质量: 451.94854
• 单一同位素质量: 451.17750278
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2cc(c(cc2)C)C)CC1)NC(=O)Nc1c(Cl)cccc1
• Canonical SMILES: O=C(Nc1ccccc1Cl)Nc1ccnn1C1CCN(CC1)C(=O)c1ccc(c(c1)C)C
• InChI: InChI=1S/C24H26ClN5O2/c1-16-7-8-18(15-17(16)2)23(31)29-13-10-19(11-14-29)30-22(9-12-26-30)28-24(32)27-21-6-4-3-5-20(21)25/h3-9,12,15,19H,10-11,13-14H2,1-2H3,(H2,27,28,32)
• InChIKey: JEOHCFWCIUEQPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chlorophenyl)-3-{1-[1-(3,4-dimethylbenzoyl)piperidin-4-yl]-1H-pyrazol-5-yl}urea
• IUPAC传统名: 1-(2-chlorophenyl)-3-{2-[1-(3,4-dimethylbenzoyl)piperidin-4-yl]pyrazol-3-yl}urea
• 别名: N-(2-chlorophenyl)-N'-{1-[1-(3,4-dimethylbenzoyl)-4-piperidinyl]-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): 4.3745065
• LogD (pH = 7.4): 4.374416
• Log P: 4.3745685
• 摩尔折射率: 139.4895 cm^3
• 极化性: 47.222805 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: 4
• 质子供体: 2
• Log P: 3.22
• LOG S: -8.14
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4