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

• ChemBase编号: 860063
• 分子式: C24H28ClN5O
• 平均质量: 437.96502
• 单一同位素质量: 437.19823822
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(cc1)CC)NC(=O)Nc1c(Cl)cccc1
• Canonical SMILES: CCc1ccc(cc1)CN1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C24H28ClN5O/c1-2-18-7-9-19(10-8-18)17-29-15-12-20(13-16-29)30-23(11-14-26-30)28-24(31)27-22-6-4-3-5-21(22)25/h3-11,14,20H,2,12-13,15-17H2,1H3,(H2,27,28,31)
• InChIKey: DEFUGTFZIBUBHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.836814
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9374521
• LogD (pH = 7.4): 3.6483014
• Log P: 4.94912
• 摩尔折射率: 138.7202 cm^3
• 极化性: 47.73333 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.67
• LOG S: -7.01
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5