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

• ChemBase编号: 439719
• 分子式: C22H24FN5O2
• 平均质量: 409.4566632
• 单一同位素质量: 409.19140325
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(O)ccc2)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: Oc1cccc(c1)CN1CCC(CC1)n1nccc1NC(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C22H24FN5O2/c23-17-4-2-5-18(14-17)25-22(30)26-21-7-10-24-28(21)19-8-11-27(12-9-19)15-16-3-1-6-20(29)13-16/h1-7,10,13-14,19,29H,8-9,11-12,15H2,(H2,25,26,30)
• InChIKey: VLNPHLHSHRMHFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.439971
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.6772714
• LogD (pH = 7.4): 2.443243
• Log P: 3.0281131
• 摩尔折射率: 126.4705 cm^3
• 极化性: 42.530254 Å^3
• 极化表面积: 82.42 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: 5
• 质子供体: 3
• Log P: 2.96
• LOG S: -5.53
• 极化表面积: 82.42 Å^2
• 可自由旋转的化学键: 5