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

• ChemBase编号: 783892
• 分子式: C18H22FN5O3
• 平均质量: 375.3973832
• 单一同位素质量: 375.17066781
• SMILES: c1(n(ncc1)C1CCN(C(=O)COC)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: COCC(=O)N1CCC(CC1)n1nccc1NC(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C18H22FN5O3/c1-27-12-17(25)23-9-6-15(7-10-23)24-16(5-8-20-24)22-18(26)21-14-4-2-3-13(19)11-14/h2-5,8,11,15H,6-7,9-10,12H2,1H3,(H2,21,22,26)
• InChIKey: RHMYMRPSCPINDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.341001
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.85802644
• LogD (pH = 7.4): 0.8580391
• Log P: 0.85808706
• 摩尔折射率: 110.6016 cm^3
• 极化性: 36.56857 Å^3
• 极化表面积: 88.49 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: 4
• 质子供体: 2
• Log P: 1.81
• LOG S: -3.48
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5