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

• ChemBase编号: 520616
• 分子式: C21H24FN7O2
• 平均质量: 425.4593632
• 单一同位素质量: 425.19755126
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCn2nccc2)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)CCn1cccn1)Nc1cccc(c1)F
• InChI: InChI=1S/C21H24FN7O2/c22-16-3-1-4-17(15-16)25-21(31)26-19-5-10-24-29(19)18-6-12-27(13-7-18)20(30)8-14-28-11-2-9-23-28/h1-5,9-11,15,18H,6-8,12-14H2,(H2,25,26,31)
• InChIKey: FIRJUMQGRAMTTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluorophenyl)-3-(1-{1-[3-(1H-pyrazol-1-yl)propanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)urea
• IUPAC传统名: 1-(3-fluorophenyl)-3-(2-{1-[3-(pyrazol-1-yl)propanoyl]piperidin-4-yl}pyrazol-3-yl)urea
• 别名: N-(3-fluorophenyl)-N'-(1-{1-[3-(1H-pyrazol-1-yl)propanoyl]-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): 1.3714607
• LogD (pH = 7.4): 1.3716066
• Log P: 1.3716563
• 摩尔折射率: 137.2499 cm^3
• 极化性: 42.24949 Å^3
• 极化表面积: 97.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.22
• LOG S: -6.15
• 极化表面积: 97.08 Å^2
• 可自由旋转的化学键: 6