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

• ChemBase编号: 487230
• 分子式: C23H22FN5O3
• 平均质量: 435.4508832
• 单一同位素质量: 435.17066781
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2ccc(C=O)cc2)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: O=Cc1ccc(cc1)C(=O)N1CCC(CC1)n1nccc1NC(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C23H22FN5O3/c24-18-2-1-3-19(14-18)26-23(32)27-21-8-11-25-29(21)20-9-12-28(13-10-20)22(31)17-6-4-16(15-30)5-7-17/h1-8,11,14-15,20H,9-10,12-13H2,(H2,26,27,32)
• InChIKey: CANIWYJRCUYEFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluorophenyl)-3-{1-[1-(4-formylbenzoyl)piperidin-4-yl]-1H-pyrazol-5-yl}urea
• IUPAC传统名: 1-(3-fluorophenyl)-3-{2-[1-(4-formylbenzoyl)piperidin-4-yl]pyrazol-3-yl}urea
• 别名: N-(3-fluorophenyl)-N'-{1-[1-(4-formylbenzoyl)-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): 2.5988247
• LogD (pH = 7.4): 2.5988374
• Log P: 2.5988853
• 摩尔折射率: 131.4027 cm^3
• 极化性: 43.416786 Å^3
• 极化表面积: 96.33 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: 1.99
• LOG S: -6.75
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 5