3-(1-cyclopentyl-1H-pyrazol-5-yl)-1-({2-[(2-oxopyrrolidin-1-yl)methyl]phenyl}methyl)urea

• ChemBase编号: 511834
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(n(ncc1)C1CCCC1)NC(=O)NCc1c(CN2C(=O)CCC2)cccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCCC1)NCc1ccccc1CN1CCCC1=O
• InChI: InChI=1S/C21H27N5O2/c27-20-10-5-13-25(20)15-17-7-2-1-6-16(17)14-22-21(28)24-19-11-12-23-26(19)18-8-3-4-9-18/h1-2,6-7,11-12,18H,3-5,8-10,13-15H2,(H2,22,24,28)
• InChIKey: OXNUQUDBFTXYIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-cyclopentyl-1H-pyrazol-5-yl)-1-({2-[(2-oxopyrrolidin-1-yl)methyl]phenyl}methyl)urea
• IUPAC传统名: 3-(2-cyclopentylpyrazol-3-yl)-1-({2-[(2-oxopyrrolidin-1-yl)methyl]phenyl}methyl)urea
• 别名: N-(1-cyclopentyl-1H-pyrazol-5-yl)-N'-{2-[(2-oxopyrrolidin-1-yl)methyl]benzyl}urea

理论计算性质

JChem

• Acid pKa: 13.29462
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0926445
• LogD (pH = 7.4): 2.0927055
• Log P: 2.092707
• 摩尔折射率: 119.3861 cm^3
• 极化性: 40.83638 Å^3
• 极化表面积: 79.26 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: 3
• 质子供体: 2
• Log P: 2.2
• LOG S: -3.86
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6