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

• ChemBase编号: 461551
• 分子式: C23H32N6O2
• 平均质量: 424.53918
• 单一同位素质量: 424.25867429
• SMILES: c1(n(ncc1)C1CCN(C(=O)CN2CCCCC2)CC1)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(Nc1ccccc1C)Nc1ccnn1C1CCN(CC1)C(=O)CN1CCCCC1
• InChI: InChI=1S/C23H32N6O2/c1-18-7-3-4-8-20(18)25-23(31)26-21-9-12-24-29(21)19-10-15-28(16-11-19)22(30)17-27-13-5-2-6-14-27/h3-4,7-9,12,19H,2,5-6,10-11,13-17H2,1H3,(H2,25,26,31)
• InChIKey: DODIWOLRLORRGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.707525
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.26319972
• LogD (pH = 7.4): 1.493066
• Log P: 2.1447928
• 摩尔折射率: 134.544 cm^3
• 极化性: 46.040874 Å^3
• 极化表面积: 82.5 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: 5
• 质子供体: 2
• Log P: 2.21
• LOG S: -5.22
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 5