3-[1-(1-acetylpiperidin-4-yl)-1H-pyrazol-5-yl]-1-(3-fluorophenyl)urea

• ChemBase编号: 385126
• 分子式: C17H20FN5O2
• 平均质量: 345.3714032
• 单一同位素质量: 345.16010313
• SMILES: c1(n(ncc1)C1CCN(C(=O)C)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)C)Nc1cccc(c1)F
• InChI: InChI=1S/C17H20FN5O2/c1-12(24)22-9-6-15(7-10-22)23-16(5-8-19-23)21-17(25)20-14-4-2-3-13(18)11-14/h2-5,8,11,15H,6-7,9-10H2,1H3,(H2,20,21,25)
• InChIKey: SUFFVDWDZIPFTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.341001
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0321479
• LogD (pH = 7.4): 1.0321606
• Log P: 1.0322087
• 摩尔折射率: 104.1482 cm^3
• 极化性: 34.00323 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.97
• LOG S: -3.4
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 3