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

• ChemBase编号: 851125
• 分子式: C23H24FN5O3
• 平均质量: 437.4667632
• 单一同位素质量: 437.18631787
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2c(OC)cccc2)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: COc1ccccc1C(=O)N1CCC(CC1)n1nccc1NC(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C23H24FN5O3/c1-32-20-8-3-2-7-19(20)22(30)28-13-10-18(11-14-28)29-21(9-12-25-29)27-23(31)26-17-6-4-5-16(24)15-17/h2-9,12,15,18H,10-11,13-14H2,1H3,(H2,26,27,31)
• InChIKey: OHROLCZNNBTQSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluorophenyl)-3-{1-[1-(2-methoxybenzoyl)piperidin-4-yl]-1H-pyrazol-5-yl}urea
• IUPAC传统名: 1-(3-fluorophenyl)-3-{2-[1-(2-methoxybenzoyl)piperidin-4-yl]pyrazol-3-yl}urea
• 别名: N-(3-fluorophenyl)-N'-{1-[1-(2-methoxybenzoyl)-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): 2.728651
• LogD (pH = 7.4): 2.7286637
• Log P: 2.7287118
• 摩尔折射率: 131.2819 cm^3
• 极化性: 44.03381 Å^3
• 极化表面积: 88.49 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: 2.48
• LOG S: -6.99
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4