4-benzyl-1-(pyridin-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 509646
• 分子式: C19H18N4O
• 平均质量: 318.37242
• 单一同位素质量: 318.14806122
• SMILES: c12c(C(CC(=O)N2)Cc2ccccc2)cnn1Cc1cnccc1
• Canonical SMILES: O=C1CC(Cc2ccccc2)c2c(N1)n(nc2)Cc1cccnc1
• InChI: InChI=1S/C19H18N4O/c24-18-10-16(9-14-5-2-1-3-6-14)17-12-21-23(19(17)22-18)13-15-7-4-8-20-11-15/h1-8,11-12,16H,9-10,13H2,(H,22,24)
• InChIKey: RIHVCTIGTKXZLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-1-(pyridin-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-benzyl-1-(pyridin-3-ylmethyl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-benzyl-1-(pyridin-3-ylmethyl)-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 13.271912
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2665606
• LogD (pH = 7.4): 2.4038048
• Log P: 2.4059622
• 摩尔折射率: 104.0429 cm^3
• 极化性: 35.01814 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 1.8
• LOG S: -1.76
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4