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

• ChemBase编号: 737319
• 分子式: C24H33N5O3
• 平均质量: 439.55052
• 单一同位素质量: 439.25833994
• SMILES: c1(n(ncc1)C1CCN(C(=O)CC2CCCCC2)CC1)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)Nc1ccnn1C1CCN(CC1)C(=O)CC1CCCCC1
• InChI: InChI=1S/C24H33N5O3/c1-32-21-10-6-5-9-20(21)26-24(31)27-22-11-14-25-29(22)19-12-15-28(16-13-19)23(30)17-18-7-3-2-4-8-18/h5-6,9-11,14,18-19H,2-4,7-8,12-13,15-17H2,1H3,(H2,26,27,31)
• InChIKey: XFXVPTGNOMQOTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.721219
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.033876
• LogD (pH = 7.4): 3.0337415
• Log P: 3.0339391
• 摩尔折射率: 136.1723 cm^3
• 极化性: 47.117455 Å^3
• 极化表面积: 88.49 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: 2.85
• LOG S: -6.77
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5