1-cyclopentyl-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-6-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxamide

• ChemBase编号: 225138
• 分子式: C24H27N5O2
• 平均质量: 417.50348
• 单一同位素质量: 417.21647513
• SMILES: c12c(c(C(=O)NCCc3c4c([nH]c3)ccc(c4)OC)cc(n2)C)cnn1C1CCCC1
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)c1cc(C)nc3c1cnn3C1CCCC1)c[nH]2
• InChI: InChI=1S/C24H27N5O2/c1-15-11-20(21-14-27-29(23(21)28-15)17-5-3-4-6-17)24(30)25-10-9-16-13-26-22-8-7-18(31-2)12-19(16)22/h7-8,11-14,17,26H,3-6,9-10H2,1-2H3,(H,25,30)
• InChIKey: TXSWQYYUPXMXGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-6-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-6-methylpyrazolo[3,4-b]pyridine-4-carboxamide

登记号

• PubChem SID: 164281048
• PubChem CID: 56723706

理论计算性质

• Acid pKa: 14.665811
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0843751
• LogD (pH = 7.4): 3.0843866
• Log P: 3.0843868
• 摩尔折射率: 130.9819 cm^3
• 极化性: 47.08466 Å^3
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds