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

• ChemBase编号: 532866
• 分子式: C25H31N5O2
• 平均质量: 433.54594
• 单一同位素质量: 433.24777526
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(c(c(c2)C)O)C)CC1)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(Nc1ccccc1C)Nc1ccnn1C1CCN(CC1)Cc1cc(C)c(c(c1)C)O
• InChI: InChI=1S/C25H31N5O2/c1-17-6-4-5-7-22(17)27-25(32)28-23-8-11-26-30(23)21-9-12-29(13-10-21)16-20-14-18(2)24(31)19(3)15-20/h4-8,11,14-15,21,31H,9-10,12-13,16H2,1-3H3,(H2,27,28,32)
• InChIKey: IJSHLIWCFGOHPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.207379
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6745732
• LogD (pH = 7.4): 3.4064975
• Log P: 4.453371
• 摩尔折射率: 141.3777 cm^3
• 极化性: 48.151142 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: 3.62
• LOG S: -6.55
• 极化表面积: 82.42 Å^2
• 可自由旋转的化学键: 5