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

• ChemBase编号: 686097
• 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(Cc2ccc(cc2)C)C)CC1)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)Nc1ccnn1C1CCN(CC1)C(Cc1ccc(cc1)C)C
• InChI: InChI=1S/C26H33N5O2/c1-19-8-10-21(11-9-19)18-20(2)30-16-13-22(14-17-30)31-25(12-15-27-31)29-26(32)28-23-6-4-5-7-24(23)33-3/h4-12,15,20,22H,13-14,16-18H2,1-3H3,(H2,28,29,32)
• InChIKey: ADVVICISVLGJHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.736599
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1310524
• LogD (pH = 7.4): 2.5746455
• Log P: 4.3015113
• 摩尔折射率: 144.9514 cm^3
• 极化性: 50.144966 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: 4.34
• LOG S: -6.25
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 6