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

• ChemBase编号: 831057
• 分子式: C24H27FN6O2
• 平均质量: 450.5085832
• 单一同位素质量: 450.21795235
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2ccc(N(C)C)cc2)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)c1ccc(cc1)N(C)C)Nc1cccc(c1)F
• InChI: InChI=1S/C24H27FN6O2/c1-29(2)20-8-6-17(7-9-20)23(32)30-14-11-21(12-15-30)31-22(10-13-26-31)28-24(33)27-19-5-3-4-18(25)16-19/h3-10,13,16,21H,11-12,14-15H2,1-2H3,(H2,27,28,33)
• InChIKey: PGFKZGANMGMXBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{1-[4-(dimethylamino)benzoyl]piperidin-4-yl}-1H-pyrazol-5-yl)-1-(3-fluorophenyl)urea
• IUPAC传统名: 3-(2-{1-[4-(dimethylamino)benzoyl]piperidin-4-yl}pyrazol-3-yl)-1-(3-fluorophenyl)urea
• 别名: N-(1-{1-[4-(dimethylamino)benzoyl]-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: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9903758
• LogD (pH = 7.4): 2.9943285
• Log P: 2.994427
• 摩尔折射率: 139.2473 cm^3
• 极化性: 46.31239 Å^3
• 极化表面积: 82.5 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: 4
• 质子供体: 2
• Log P: 2.74
• LOG S: -7.83
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 4