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

• ChemBase编号: 355072
• 分子式: C24H29N5O2
• 平均质量: 419.51936
• 单一同位素质量: 419.23212519
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(cc1)C)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)Nc1ccnn1C1CCN(CC1)Cc1ccc(cc1)C
• InChI: InChI=1S/C24H29N5O2/c1-18-7-9-19(10-8-18)17-28-15-12-20(13-16-28)29-23(11-14-25-29)27-24(30)26-21-5-3-4-6-22(21)31-2/h3-11,14,20H,12-13,15-17H2,1-2H3,(H2,26,27,30)
• InChIKey: MKHFLSHXDBESQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.725271
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7231808
• LogD (pH = 7.4): 2.4307573
• Log P: 3.7428355
• 摩尔折射率: 135.7776 cm^3
• 极化性: 46.535263 Å^3
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.89
• LOG S: -5.98
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 5