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

• ChemBase编号: 714067
• 分子式: C17H20FN5O3
• 平均质量: 361.3708032
• 单一同位素质量: 361.15501775
• SMILES: c1(n(ncc1)C1CCN(C(=O)CO)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: OCC(=O)N1CCC(CC1)n1nccc1NC(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C17H20FN5O3/c18-12-2-1-3-13(10-12)20-17(26)21-15-4-7-19-23(15)14-5-8-22(9-6-14)16(25)11-24/h1-4,7,10,14,24H,5-6,8-9,11H2,(H2,20,21,26)
• InChIKey: IBAQYCWKILIJLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.338788
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.21489994
• LogD (pH = 7.4): 0.21491231
• Log P: 0.21496058
• 摩尔折射率: 105.8504 cm^3
• 极化性: 34.67461 Å^3
• 极化表面积: 99.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.17
• LOG S: -2.83
• 极化表面积: 99.49 Å^2
• 可自由旋转的化学键: 4