4-ethyl-3-{2-[3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}piperazin-2-one

• ChemBase编号: 641341
• 分子式: C20H24FN5O2
• 平均质量: 385.4352632
• 单一同位素质量: 385.19140325
• SMILES: c12c(n[nH]c1CCN(C(=O)CC1C(=O)NCCN1CC)C2)c1c(F)cccc1
• Canonical SMILES: CCN1CCNC(=O)C1CC(=O)N1CCc2c(C1)c(n[nH]2)c1ccccc1F
• InChI: InChI=1S/C20H24FN5O2/c1-2-25-10-8-22-20(28)17(25)11-18(27)26-9-7-16-14(12-26)19(24-23-16)13-5-3-4-6-15(13)21/h3-6,17H,2,7-12H2,1H3,(H,22,28)(H,23,24)
• InChIKey: HXHFYQVGHUTFDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-{2-[3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}piperazin-2-one
• IUPAC传统名: 4-ethyl-3-{2-[3-(2-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}piperazin-2-one
• 别名: 4-ethyl-3-{2-[3-(2-fluorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}piperazin-2-one

理论计算性质

JChem

• Acid pKa: 13.179856
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.40419245
• LogD (pH = 7.4): 0.7021407
• Log P: 0.77315396
• 摩尔折射率: 104.2942 cm^3
• 极化性: 40.494038 Å^3
• 极化表面积: 81.33 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: 1.01
• LOG S: -2.87
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 4