4-(1-propyl-1H-imidazol-2-yl)-1-(thiophen-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 694530
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: c12c(C(c3n(ccn3)CCC)CC(=O)N2)cnn1Cc1sccc1
• Canonical SMILES: CCCn1ccnc1C1CC(=O)Nc2c1cnn2Cc1cccs1
• InChI: InChI=1S/C17H19N5OS/c1-2-6-21-7-5-18-16(21)13-9-15(23)20-17-14(13)10-19-22(17)11-12-4-3-8-24-12/h3-5,7-8,10,13H,2,6,9,11H2,1H3,(H,20,23)
• InChIKey: FSXGRKYFZQLXHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-propyl-1H-imidazol-2-yl)-1-(thiophen-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-(1-propylimidazol-2-yl)-1-(thiophen-2-ylmethyl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-(1-propyl-1H-imidazol-2-yl)-1-(2-thienylmethyl)-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 13.199232
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5778297
• LogD (pH = 7.4): 2.1743653
• Log P: 2.1980615
• 摩尔折射率: 105.0641 cm^3
• 极化性: 35.013798 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.13
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5