N-[2-(1H-indol-3-yl)ethyl]-1,3-dimethyl-6-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxamide

• ChemBase编号: 225086
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c12c(c(cc(n2)C(C)C)C(=O)NCCc2c[nH]c3c2cccc3)c(nn1C)C
• Canonical SMILES: O=C(c1cc(nc2c1c(C)nn2C)C(C)C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H25N5O/c1-13(2)19-11-17(20-14(3)26-27(4)21(20)25-19)22(28)23-10-9-15-12-24-18-8-6-5-7-16(15)18/h5-8,11-13,24H,9-10H2,1-4H3,(H,23,28)
• InChIKey: LSBBEVMHPWAXAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-1,3-dimethyl-6-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-6-isopropyl-1,3-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide

登记号

• PubChem SID: 164280996
• PubChem CID: 32614771

理论计算性质

• Acid pKa: 14.603993
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.262124
• LogD (pH = 7.4): 3.2622468
• Log P: 3.2622485
• 摩尔折射率: 121.8984 cm^3
• 极化性: 43.390873 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5
• 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