3-(1-cyclopentyl-1H-pyrazol-5-yl)-1-[2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]urea

• ChemBase编号: 555670
• 分子式: C21H28FN5O
• 平均质量: 385.4783232
• 单一同位素质量: 385.22778876
• SMILES: c1(n(ncc1)C1CCCC1)NC(=O)NCC(c1c(F)cccc1)N1CCCC1
• Canonical SMILES: O=C(Nc1ccnn1C1CCCC1)NCC(c1ccccc1F)N1CCCC1
• InChI: InChI=1S/C21H28FN5O/c22-18-10-4-3-9-17(18)19(26-13-5-6-14-26)15-23-21(28)25-20-11-12-24-27(20)16-7-1-2-8-16/h3-4,9-12,16,19H,1-2,5-8,13-15H2,(H2,23,25,28)
• InChIKey: KLKYJPCZCTVBPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-cyclopentyl-1H-pyrazol-5-yl)-1-[2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]urea
• IUPAC传统名: 3-(2-cyclopentylpyrazol-3-yl)-1-[2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]urea
• 别名: N-(1-cyclopentyl-1H-pyrazol-5-yl)-N'-[2-(2-fluorophenyl)-2-pyrrolidin-1-ylethyl]urea

理论计算性质

JChem

• Acid pKa: 13.307659
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2219124
• LogD (pH = 7.4): 2.9018562
• Log P: 3.3243237
• 摩尔折射率: 119.1236 cm^3
• 极化性: 40.815617 Å^3
• 极化表面积: 62.19 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: 3.65
• LOG S: -5.13
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 6