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

• ChemBase编号: 461885
• 分子式: C15H16N6O2
• 平均质量: 312.32654
• 单一同位素质量: 312.13347378
• SMILES: c12c(C(c3ncnn3CC)CC(=O)N2)cnn1Cc1occc1
• Canonical SMILES: CCn1ncnc1C1CC(=O)Nc2c1cnn2Cc1ccco1
• InChI: InChI=1S/C15H16N6O2/c1-2-20-14(16-9-18-20)11-6-13(22)19-15-12(11)7-17-21(15)8-10-4-3-5-23-10/h3-5,7,9,11H,2,6,8H2,1H3,(H,19,22)
• InChIKey: VHKARQHZUOVAQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-ethyl-1H-1,2,4-triazol-5-yl)-1-(furan-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-(2-ethyl-1,2,4-triazol-3-yl)-1-(furan-2-ylmethyl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-(1-ethyl-1H-1,2,4-triazol-5-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: 13.190959
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.45893008
• LogD (pH = 7.4): 0.4590368
• Log P: 0.45903882
• 摩尔折射率: 106.2671 cm^3
• 极化性: 30.553457 Å^3
• 极化表面积: 90.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.22
• LOG S: -2.98
• 极化表面积: 90.77 Å^2
• 可自由旋转的化学键: 4