1-(2-chlorophenyl)-3-{1-[1-(4-fluorobenzoyl)piperidin-4-yl]-1H-pyrazol-5-yl}urea

• ChemBase编号: 720599
• 分子式: C22H21ClFN5O2
• 平均质量: 441.8858432
• 单一同位素质量: 441.13678084
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2ccc(cc2)F)CC1)NC(=O)Nc1c(Cl)cccc1
• Canonical SMILES: O=C(Nc1ccccc1Cl)Nc1ccnn1C1CCN(CC1)C(=O)c1ccc(cc1)F
• InChI: InChI=1S/C22H21ClFN5O2/c23-18-3-1-2-4-19(18)26-22(31)27-20-9-12-25-29(20)17-10-13-28(14-11-17)21(30)15-5-7-16(24)8-6-15/h1-9,12,17H,10-11,13-14H2,(H2,26,27,31)
• InChIKey: UFPWQMHWGFFHRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.833768
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4903655
• LogD (pH = 7.4): 3.490275
• Log P: 3.4904277
• 摩尔折射率: 129.6235 cm^3
• 极化性: 43.415997 Å^3
• 极化表面积: 79.26 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: 4
• 质子供体: 2
• Log P: 2.49
• LOG S: -7.56
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4