4-{3-[4-(morpholin-4-yl)butoxy]phenyl}-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 348461
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c12c(NC(=O)CC1c1cc(OCCCCN3CCOCC3)ccc1)n[nH]c2
• Canonical SMILES: O=C1Nc2n[nH]cc2C(C1)c1cccc(c1)OCCCCN1CCOCC1
• InChI: InChI=1S/C20H26N4O3/c25-19-13-17(18-14-21-23-20(18)22-19)15-4-3-5-16(12-15)27-9-2-1-6-24-7-10-26-11-8-24/h3-5,12,14,17H,1-2,6-11,13H2,(H2,21,22,23,25)
• InChIKey: MAJYSBGVKYSJID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[4-(morpholin-4-yl)butoxy]phenyl}-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-{3-[4-(morpholin-4-yl)butoxy]phenyl}-2H,4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-[3-(4-morpholin-4-ylbutoxy)phenyl]-2,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 11.509473
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.008185586
• LogD (pH = 7.4): 1.668087
• Log P: 2.0558786
• 摩尔折射率: 105.8972 cm^3
• 极化性: 39.628185 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: 2.19
• LOG S: -3.77
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 7