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

• ChemBase编号: 615125
• 分子式: C24H24FN5O3
• 平均质量: 449.4774632
• 单一同位素质量: 449.18631787
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2c(C(=O)C)cccc2)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)c1ccccc1C(=O)C)Nc1cccc(c1)F
• InChI: InChI=1S/C24H24FN5O3/c1-16(31)20-7-2-3-8-21(20)23(32)29-13-10-19(11-14-29)30-22(9-12-26-30)28-24(33)27-18-6-4-5-17(25)15-18/h2-9,12,15,19H,10-11,13-14H2,1H3,(H2,27,28,33)
• InChIKey: BJRHUFFMXOBFKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.340969
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4439697
• LogD (pH = 7.4): 2.4439826
• Log P: 2.4440305
• 摩尔折射率: 135.2215 cm^3
• 极化性: 45.24993 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: 1.97
• LOG S: -7.06
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 5