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

• ChemBase编号: 840710
• 分子式: C22H23FN6O2
• 平均质量: 422.4554232
• 单一同位素质量: 422.18665223
• SMILES: c1(n(ncc1)C1CCN(C(=O)Cc2cnccc2)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)Cc1cccnc1)Nc1cccc(c1)F
• InChI: InChI=1S/C22H23FN6O2/c23-17-4-1-5-18(14-17)26-22(31)27-20-6-10-25-29(20)19-7-11-28(12-8-19)21(30)13-16-3-2-9-24-15-16/h1-6,9-10,14-15,19H,7-8,11-13H2,(H2,26,27,31)
• InChIKey: OJNFQWVRDQRJAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluorophenyl)-3-(1-{1-[2-(pyridin-3-yl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)urea
• IUPAC传统名: 1-(3-fluorophenyl)-3-(2-{1-[2-(pyridin-3-yl)acetyl]piperidin-4-yl}pyrazol-3-yl)urea
• 别名: N-(3-fluorophenyl)-N'-{1-[1-(3-pyridinylacetyl)-4-piperidinyl]-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): 1.5677813
• LogD (pH = 7.4): 1.6476811
• Log P: 1.6488761
• 摩尔折射率: 126.7132 cm^3
• 极化性: 42.66455 Å^3
• 极化表面积: 92.15 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: 2
• Log P: 2.68
• LOG S: -6.13
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 5