3-ethyl-4-{3-methoxy-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 772013
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c12c(C(c3cc(c(cc3)OCCN3CCCC3)OC)CC(=O)N1)c(n[nH]2)CC
• Canonical SMILES: COc1cc(ccc1OCCN1CCCC1)C1CC(=O)Nc2c1c(CC)n[nH]2
• InChI: InChI=1S/C21H28N4O3/c1-3-16-20-15(13-19(26)22-21(20)24-23-16)14-6-7-17(18(12-14)27-2)28-11-10-25-8-4-5-9-25/h6-7,12,15H,3-5,8-11,13H2,1-2H3,(H2,22,23,24,26)
• InChIKey: CSTANZBKKHIWDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-4-{3-methoxy-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 3-ethyl-4-{3-methoxy-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-1H,4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 3-ethyl-4-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 11.759126
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.68389815
• LogD (pH = 7.4): 1.0473576
• Log P: 2.2719223
• 摩尔折射率: 109.4751 cm^3
• 极化性: 41.3726 Å^3
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.96
• LOG S: -4.54
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 7