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

• ChemBase编号: 625157
• 分子式: C21H22FN5O3
• 平均质量: 411.4294832
• 单一同位素质量: 411.17066781
• SMILES: c1(C(=O)N2CCC(n3c(NC(=O)Nc4cc(F)ccc4)ccn3)CC2)c(occ1)C
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)c1ccoc1C)Nc1cccc(c1)F
• InChI: InChI=1S/C21H22FN5O3/c1-14-18(8-12-30-14)20(28)26-10-6-17(7-11-26)27-19(5-9-23-27)25-21(29)24-16-4-2-3-15(22)13-16/h2-5,8-9,12-13,17H,6-7,10-11H2,1H3,(H2,24,25,29)
• InChIKey: GTUPOVYMPPTRID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.341001
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2261293
• LogD (pH = 7.4): 2.226142
• Log P: 2.2261899
• 摩尔折射率: 122.4818 cm^3
• 极化性: 40.198215 Å^3
• 极化表面积: 92.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.93
• LOG S: -6.38
• 极化表面积: 92.4 Å^2
• 可自由旋转的化学键: 4