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

• ChemBase编号: 514911
• 分子式: C26H33N5O2
• 平均质量: 447.57252
• 单一同位素质量: 447.26342532
• SMILES: c1(n(ncc1)C1CCN(C(Cc2c(OC)cccc2)C)CC1)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: COc1ccccc1CC(N1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1C)C
• InChI: InChI=1S/C26H33N5O2/c1-19-8-4-6-10-23(19)28-26(32)29-25-12-15-27-31(25)22-13-16-30(17-14-22)20(2)18-21-9-5-7-11-24(21)33-3/h4-12,15,20,22H,13-14,16-18H2,1-3H3,(H2,28,29,32)
• InChIKey: PTQJEAJGUGEDMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.708145
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2952306
• LogD (pH = 7.4): 2.9285953
• Log P: 4.448072
• 摩尔折射率: 144.9514 cm^3
• 极化性: 50.14527 Å^3
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.92
• LOG S: -6.5
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 6