N-{1-[1-(5-fluoro-1H-indole-2-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2,2-dimethylpropanamide

• ChemBase编号: 377154
• 分子式: C22H26FN5O2
• 平均质量: 411.4725432
• 单一同位素质量: 411.20705332
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2[nH]c3c(c2)cc(cc3)F)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)C(=O)N1CCC(CC1)n1nccc1NC(=O)C(C)(C)C
• InChI: InChI=1S/C22H26FN5O2/c1-22(2,3)21(30)26-19-6-9-24-28(19)16-7-10-27(11-8-16)20(29)18-13-14-12-15(23)4-5-17(14)25-18/h4-6,9,12-13,16,25H,7-8,10-11H2,1-3H3,(H,26,30)
• InChIKey: ACKVSQCZBNXHKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(5-fluoro-1H-indole-2-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2,2-dimethylpropanamide
• IUPAC传统名: N-{2-[1-(5-fluoro-1H-indole-2-carbonyl)piperidin-4-yl]pyrazol-3-yl}-2,2-dimethylpropanamide
• 别名: N-(1-{1-[(5-fluoro-1H-indol-2-yl)carbonyl]-4-piperidinyl}-1H-pyrazol-5-yl)-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 12.35803
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7969098
• LogD (pH = 7.4): 2.7969785
• Log P: 2.7969837
• 摩尔折射率: 124.3533 cm^3
• 极化性: 43.323254 Å^3
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.01
• LOG S: -6.79
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 4