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

• ChemBase编号: 534497
• 分子式: C20H26FN5O2
• 平均质量: 387.4511432
• 单一同位素质量: 387.20705332
• SMILES: c1(n(ncc1)C1CCN(C(=O)CC(C)C)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: CC(CC(=O)N1CCC(CC1)n1nccc1NC(=O)Nc1cccc(c1)F)C
• InChI: InChI=1S/C20H26FN5O2/c1-14(2)12-19(27)25-10-7-17(8-11-25)26-18(6-9-22-26)24-20(28)23-16-5-3-4-15(21)13-16/h3-6,9,13-14,17H,7-8,10-12H2,1-2H3,(H2,23,24,28)
• InChIKey: ZAZGLKLUWASDBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.341001
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4642713
• LogD (pH = 7.4): 2.4642842
• Log P: 2.4643323
• 摩尔折射率: 117.9247 cm^3
• 极化性: 39.49497 Å^3
• 极化表面积: 79.26 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: 1.9
• LOG S: -6.25
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4