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

• ChemBase编号: 325453
• 分子式: C19H21F2N5O2
• 平均质量: 389.3991464
• 单一同位素质量: 389.16633138
• SMILES: c12c(n[nH]c2)CCN(C(=O)CC2N(Cc3cc(c(cc3)F)F)CCNC2=O)C1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCc2c(C1)c[nH]n2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H21F2N5O2/c20-14-2-1-12(7-15(14)21)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: QOAALVOAWYXAIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.60394
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4135326
• LogD (pH = 7.4): 0.58624065
• Log P: 0.5889692
• 摩尔折射率: 99.0447 cm^3
• 极化性: 37.082363 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: -0.28
• LOG S: -3.11
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 4