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

• ChemBase编号: 557711
• 分子式: C22H27FN6O3
• 平均质量: 442.4865832
• 单一同位素质量: 442.21286697
• SMILES: c1(n(ncc1)C1CCN(C(=O)C(N2C(=O)CCC2)C)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)C(N1CCCC1=O)C)Nc1cccc(c1)F
• InChI: InChI=1S/C22H27FN6O3/c1-15(28-11-3-6-20(28)30)21(31)27-12-8-18(9-13-27)29-19(7-10-24-29)26-22(32)25-17-5-2-4-16(23)14-17/h2,4-5,7,10,14-15,18H,3,6,8-9,11-13H2,1H3,(H2,25,26,32)
• InChIKey: UXNBMTRIEVYXBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluorophenyl)-3-(1-{1-[2-(2-oxopyrrolidin-1-yl)propanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)urea
• IUPAC传统名: 1-(3-fluorophenyl)-3-(2-{1-[2-(2-oxopyrrolidin-1-yl)propanoyl]piperidin-4-yl}pyrazol-3-yl)urea
• 别名: N-(3-fluorophenyl)-N'-(1-{1-[2-(2-oxo-1-pyrrolidinyl)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): 0.946308
• LogD (pH = 7.4): 0.94632065
• Log P: 0.94636863
• 摩尔折射率: 129.2376 cm^3
• 极化性: 43.71805 Å^3
• 极化表面积: 99.57 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: 1.2
• LOG S: -5.33
• 极化表面积: 99.57 Å^2
• 可自由旋转的化学键: 5