1-(3-fluorophenyl)-3-[1-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]urea

• ChemBase编号: 597061
• 分子式: C25H28FN5O2
• 平均质量: 449.5205232
• 单一同位素质量: 449.22270338
• SMILES: c1(n(ncc1)C1CCN(Cc2c(OCC=C)cccc2)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: C=CCOc1ccccc1CN1CCC(CC1)n1nccc1NC(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C25H28FN5O2/c1-2-16-33-23-9-4-3-6-19(23)18-30-14-11-22(12-15-30)31-24(10-13-27-31)29-25(32)28-21-8-5-7-20(26)17-21/h2-10,13,17,22H,1,11-12,14-16,18H2,(H2,28,29,32)
• InChIKey: KAPBLNLONDLUIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluorophenyl)-3-[1-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]urea
• IUPAC传统名: 1-(3-fluorophenyl)-3-[2-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-yl)pyrazol-3-yl]urea
• 别名: N-(1-{1-[2-(allyloxy)benzyl]-4-piperidinyl}-1H-pyrazol-5-yl)-N'-(3-fluorophenyl)urea

理论计算性质

JChem

• Acid pKa: 11.341297
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4879048
• LogD (pH = 7.4): 3.2618492
• Log P: 4.103366
• 摩尔折射率: 140.1155 cm^3
• 极化性: 47.869083 Å^3
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.32
• LOG S: -6.3
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 8