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

• ChemBase编号: 351087
• 分子式: C19H21ClFN5O2
• 平均质量: 405.8537432
• 单一同位素质量: 405.13678084
• SMILES: c12c([nH]nc2)CCN(C(=O)CC2N(Cc3c(cc(cc3)F)Cl)CCNC2=O)C1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCc2c(C1)cn[nH]2)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C19H21ClFN5O2/c20-15-7-14(21)2-1-12(15)10-25-6-4-22-19(28)17(25)8-18(27)26-5-3-16-13(11-26)9-23-24-16/h1-2,7,9,17H,3-6,8,10-11H2,(H,22,28)(H,23,24)
• InChIKey: HJBZFXYMTYUXOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.478104
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5808239
• LogD (pH = 7.4): 0.7098557
• Log P: 0.7117881
• 摩尔折射率: 104.1988 cm^3
• 极化性: 39.267776 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: 1.55
• LOG S: -1.58
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 4