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

• ChemBase编号: 582055
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c12c(n[nH]c2)CCN(C(=O)CC2N(Cc3cnccc3)CCNC2=O)C1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCc2c(C1)c[nH]n2)Cc1cccnc1
• InChI: InChI=1S/C18H22N6O2/c25-17(24-6-3-15-14(12-24)10-21-22-15)8-16-18(26)20-5-7-23(16)11-13-2-1-4-19-9-13/h1-2,4,9-10,16H,3,5-8,11-12H2,(H,20,26)(H,21,22)
• InChIKey: RKTRMUXWDQOIAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.364376
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4521756
• LogD (pH = 7.4): -0.9272367
• Log P: -0.91410714
• 摩尔折射率: 96.455 cm^3
• 极化性: 36.75371 Å^3
• 极化表面积: 94.22 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: 5
• 质子供体: 2
• Log P: -1.79
• LOG S: -0.27
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 4