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

• ChemBase编号: 705388
• 分子式: C23H26ClN5O
• 平均质量: 423.93844
• 单一同位素质量: 423.18258816
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(ccc2)C)CC1)NC(=O)Nc1c(Cl)cccc1
• Canonical SMILES: O=C(Nc1ccccc1Cl)Nc1ccnn1C1CCN(CC1)Cc1cccc(c1)C
• InChI: InChI=1S/C23H26ClN5O/c1-17-5-4-6-18(15-17)16-28-13-10-19(11-14-28)29-22(9-12-25-29)27-23(30)26-21-8-3-2-7-20(21)24/h2-9,12,15,19H,10-11,13-14,16H2,1H3,(H2,26,27,30)
• InChIKey: XQEMCHMBVARCOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.837747
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4176996
• LogD (pH = 7.4): 3.0931962
• Log P: 4.5045514
• 摩尔折射率: 134.1192 cm^3
• 极化性: 45.893158 Å^3
• 极化表面积: 62.19 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: 4.14
• LOG S: -6.66
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5