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

• ChemBase编号: 520068
• 分子式: C22H24FN5O3
• 平均质量: 425.4560632
• 单一同位素质量: 425.18631787
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2c(cc(o2)C)C)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)c1oc(cc1C)C)Nc1cccc(c1)F
• InChI: InChI=1S/C22H24FN5O3/c1-14-12-15(2)31-20(14)21(29)27-10-7-18(8-11-27)28-19(6-9-24-28)26-22(30)25-17-5-3-4-16(23)13-17/h3-6,9,12-13,18H,7-8,10-11H2,1-2H3,(H2,25,26,30)
• InChIKey: KQZFOKQZTSYBFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[1-(3,5-dimethylfuran-2-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-1-(3-fluorophenyl)urea
• IUPAC传统名: 3-{2-[1-(3,5-dimethylfuran-2-carbonyl)piperidin-4-yl]pyrazol-3-yl}-1-(3-fluorophenyl)urea
• 别名: N-{1-[1-(3,5-dimethyl-2-furoyl)-4-piperidinyl]-1H-pyrazol-5-yl}-N'-(3-fluorophenyl)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): 2.6595519
• LogD (pH = 7.4): 2.6595645
• Log P: 2.6596124
• 摩尔折射率: 127.4005 cm^3
• 极化性: 41.954903 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: 2.43
• LOG S: -7.52
• 极化表面积: 92.4 Å^2
• 可自由旋转的化学键: 4