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

• ChemBase编号: 863705
• 分子式: C23H27N5O2
• 平均质量: 405.49278
• 单一同位素质量: 405.21647513
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(cc1)O)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1ccc(cc1)O)Nc1ccccc1C
• InChI: InChI=1S/C23H27N5O2/c1-17-4-2-3-5-21(17)25-23(30)26-22-10-13-24-28(22)19-11-14-27(15-12-19)16-18-6-8-20(29)9-7-18/h2-10,13,19,29H,11-12,14-16H2,1H3,(H2,25,26,30)
• InChIKey: LIWVKUBTCQNTMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.5216465
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.82801753
• LogD (pH = 7.4): 2.59187
• Log P: 3.3844159
• 摩尔折射率: 131.2953 cm^3
• 极化性: 44.62029 Å^3
• 极化表面积: 82.42 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: 3
• Log P: 2.72
• LOG S: -5.57
• 极化表面积: 82.42 Å^2
• 可自由旋转的化学键: 5