2-[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-N-(3-fluorophenyl)-2-oxoacetamide

• ChemBase编号: 415163
• 分子式: C18H21FN4O2
• 平均质量: 344.3833432
• 单一同位素质量: 344.16485415
• SMILES: N1(C(=O)C(=O)Nc2cc(F)ccc2)CC(c2c(cn[nH]2)CC)CCC1
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)C(=O)C(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C18H21FN4O2/c1-2-12-10-20-22-16(12)13-5-4-8-23(11-13)18(25)17(24)21-15-7-3-6-14(19)9-15/h3,6-7,9-10,13H,2,4-5,8,11H2,1H3,(H,20,22)(H,21,24)
• InChIKey: UHMHPEVIHUTULY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-N-(3-fluorophenyl)-2-oxoacetamide
• IUPAC传统名: 2-[3-(4-ethyl-2H-pyrazol-3-yl)piperidin-1-yl]-N-(3-fluorophenyl)-2-oxoacetamide
• 别名: 2-[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-N-(3-fluorophenyl)-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 10.972938
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3704913
• LogD (pH = 7.4): 2.370517
• Log P: 2.370629
• 摩尔折射率: 94.5188 cm^3
• 极化性: 34.611538 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 2.32
• LOG S: -3.69
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4