N-(butan-2-yl)-4-(5-{[(3-fluorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)piperidine-1-carboxamide

• ChemBase编号: 335748
• 分子式: C20H27FN6O2
• 平均质量: 402.4657832
• 单一同位素质量: 402.21795235
• SMILES: c1(n(ncc1)C1CCN(C(=O)NC(CC)C)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: CCC(NC(=O)N1CCC(CC1)n1nccc1NC(=O)Nc1cccc(c1)F)C
• InChI: InChI=1S/C20H27FN6O2/c1-3-14(2)23-20(29)26-11-8-17(9-12-26)27-18(7-10-22-27)25-19(28)24-16-6-4-5-15(21)13-16/h4-7,10,13-14,17H,3,8-9,11-12H2,1-2H3,(H,23,29)(H2,24,25,28)
• InChIKey: CFXIROJKDUMUFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-4-(5-{[(3-fluorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)piperidine-1-carboxamide
• IUPAC传统名: 4-(5-{[(3-fluorophenyl)carbamoyl]amino}pyrazol-1-yl)-N-(sec-butyl)piperidine-1-carboxamide
• 别名: N-(sec-butyl)-4-[5-({[(3-fluorophenyl)amino]carbonyl}amino)-1H-pyrazol-1-yl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.340879
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.2181835
• LogD (pH = 7.4): 2.2181964
• Log P: 2.2182446
• 摩尔折射率: 121.413 cm^3
• 极化性: 40.64879 Å^3
• 极化表面积: 91.29 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: 3
• Log P: 2.37
• LOG S: -6.67
• 极化表面积: 91.29 Å^2
• 可自由旋转的化学键: 4