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

• ChemBase编号: 573310
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c12c(C(c3nc([nH]c3)CCCC)CC(=O)N2)cnn1Cc1occc1
• Canonical SMILES: CCCCc1[nH]cc(n1)C1CC(=O)Nc2c1cnn2Cc1ccco1
• InChI: InChI=1S/C18H21N5O2/c1-2-3-6-16-19-10-15(21-16)13-8-17(24)22-18-14(13)9-20-23(18)11-12-5-4-7-25-12/h4-5,7,9-10,13H,2-3,6,8,11H2,1H3,(H,19,21)(H,22,24)
• InChIKey: LKUOQZYGKNRAHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.980412
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8385535
• LogD (pH = 7.4): 1.8689357
• Log P: 1.9634638
• 摩尔折射率: 104.8162 cm^3
• 极化性: 35.072117 Å^3
• 极化表面积: 88.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.77
• LOG S: -3.19
• 极化表面积: 88.74 Å^2
• 可自由旋转的化学键: 6