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

• ChemBase编号: 560558
• 分子式: C21H26FN5O3
• 平均质量: 415.4612432
• 单一同位素质量: 415.20196794
• SMILES: c1(n(ncc1)C1CCN(C(=O)C(=O)CC(C)C)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: CC(CC(=O)C(=O)N1CCC(CC1)n1nccc1NC(=O)Nc1cccc(c1)F)C
• InChI: InChI=1S/C21H26FN5O3/c1-14(2)12-18(28)20(29)26-10-7-17(8-11-26)27-19(6-9-23-27)25-21(30)24-16-5-3-4-15(22)13-16/h3-6,9,13-14,17H,7-8,10-12H2,1-2H3,(H2,24,25,30)
• InChIKey: RJOJFMIFLFAANJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluorophenyl)-3-{1-[1-(4-methyl-2-oxopentanoyl)piperidin-4-yl]-1H-pyrazol-5-yl}urea
• IUPAC传统名: 1-(3-fluorophenyl)-3-{2-[1-(4-methyl-2-oxopentanoyl)piperidin-4-yl]pyrazol-3-yl}urea
• 别名: N-(3-fluorophenyl)-N'-{1-[1-(4-methyl-2-oxopentanoyl)-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): 2.7534912
• LogD (pH = 7.4): 2.7535038
• Log P: 2.753552
• 摩尔折射率: 123.2707 cm^3
• 极化性: 41.444897 Å^3
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.26
• LOG S: -6.5
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 5