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

• ChemBase编号: 670098
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c12c(n[nH]c2C2CCC2)NC(=O)CC1c1nc([nH]c1)CCCC
• Canonical SMILES: CCCCc1[nH]cc(n1)C1CC(=O)Nc2c1c([nH]n2)C1CCC1
• InChI: InChI=1S/C17H23N5O/c1-2-3-7-13-18-9-12(19-13)11-8-14(23)20-17-15(11)16(21-22-17)10-5-4-6-10/h9-11H,2-8H2,1H3,(H,18,19)(H2,20,21,22,23)
• InChIKey: BIXNHNCTKZLGAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.497686
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.5033635
• LogD (pH = 7.4): 2.5336154
• Log P: 2.6281338
• 摩尔折射率: 90.601 cm^3
• 极化性: 33.391857 Å^3
• 极化表面积: 86.46 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: 3
• Log P: 2.46
• LOG S: -3.59
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 5