3-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-1-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}urea

• ChemBase编号: 538887
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(n(ncc1C)C1CCCC1)NC(=O)NCc1ccc(N2C(=O)CCC2)cc1
• Canonical SMILES: O=C(Nc1c(C)cnn1C1CCCC1)NCc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C21H27N5O2/c1-15-13-23-26(18-5-2-3-6-18)20(15)24-21(28)22-14-16-8-10-17(11-9-16)25-12-4-7-19(25)27/h8-11,13,18H,2-7,12,14H2,1H3,(H2,22,24,28)
• InChIKey: LZZPLGMIENQVMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-1-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}urea
• IUPAC传统名: 3-(2-cyclopentyl-4-methylpyrazol-3-yl)-1-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}urea
• 别名: N-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-N'-[4-(2-oxopyrrolidin-1-yl)benzyl]urea

理论计算性质

JChem

• Acid pKa: 13.853234
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5395613
• LogD (pH = 7.4): 2.5396128
• Log P: 2.5396135
• 摩尔折射率: 119.5923 cm^3
• 极化性: 40.75085 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.64
• LOG S: -4.24
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5