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

• ChemBase编号: 515425
• 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)CCC2CCCC2)CC1)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)Nc1ccnn1C1CCN(CC1)C(=O)CCC1CCCC1
• InChI: InChI=1S/C24H33N5O3/c1-32-21-9-5-4-8-20(21)26-24(31)27-22-12-15-25-29(22)19-13-16-28(17-14-19)23(30)11-10-18-6-2-3-7-18/h4-5,8-9,12,15,18-19H,2-3,6-7,10-11,13-14,16-17H2,1H3,(H2,26,27,31)
• InChIKey: HEFNPERUIFORAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[1-(3-cyclopentylpropanoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-1-(2-methoxyphenyl)urea
• IUPAC传统名: 3-{2-[1-(3-cyclopentylpropanoyl)piperidin-4-yl]pyrazol-3-yl}-1-(2-methoxyphenyl)urea
• 别名: N-{1-[1-(3-cyclopentylpropanoyl)-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): 3.0338762
• 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.82
• LOG S: -6.59
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6