N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-3-(2-oxopiperidin-1-yl)propanamide

• ChemBase编号: 727214
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: n1(c(c(cn1)C(NC(=O)CCN1C(=O)CCCC1)C)C)c1cc(F)ccc1
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1cccc(c1)F)C)CCN1CCCCC1=O
• InChI: InChI=1S/C20H25FN4O2/c1-14(23-19(26)9-11-24-10-4-3-8-20(24)27)18-13-22-25(15(18)2)17-7-5-6-16(21)12-17/h5-7,12-14H,3-4,8-11H2,1-2H3,(H,23,26)
• InChIKey: ZARZIWUZZAJWDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-3-(2-oxopiperidin-1-yl)propanamide
• IUPAC传统名: N-{1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl}-3-(2-oxopiperidin-1-yl)propanamide
• 别名: N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-3-(2-oxopiperidin-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.779188
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7894008
• LogD (pH = 7.4): 1.7894937
• Log P: 1.7894949
• 摩尔折射率: 102.0177 cm^3
• 极化性: 38.942158 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.42
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6