1-(2-methylphenyl)-3-{1-[1-(quinolin-8-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}urea

• ChemBase编号: 554556
• 分子式: C26H28N6O
• 平均质量: 440.54012
• 单一同位素质量: 440.23245955
• SMILES: c1(n(ncc1)C1CCN(Cc2c3ncccc3ccc2)CC1)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(Nc1ccccc1C)Nc1ccnn1C1CCN(CC1)Cc1cccc2c1nccc2
• InChI: InChI=1S/C26H28N6O/c1-19-6-2-3-10-23(19)29-26(33)30-24-11-15-28-32(24)22-12-16-31(17-13-22)18-21-8-4-7-20-9-5-14-27-25(20)21/h2-11,14-15,22H,12-13,16-18H2,1H3,(H2,29,30,33)
• InChIKey: CKVOKAAODNELPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylphenyl)-3-{1-[1-(quinolin-8-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}urea
• IUPAC传统名: 1-(2-methylphenyl)-3-{2-[1-(quinolin-8-ylmethyl)piperidin-4-yl]pyrazol-3-yl}urea
• 别名: N-(2-methylphenyl)-N'-{1-[1-(8-quinolinylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}urea

理论计算性质

JChem

• Acid pKa: 11.708062
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9364559
• LogD (pH = 7.4): 2.591801
• Log P: 4.0581617
• 摩尔折射率: 143.2357 cm^3
• 极化性: 50.6555 Å^3
• 极化表面积: 75.08 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: 3.27
• LOG S: -6.56
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 5