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

• ChemBase编号: 344582
• 分子式: C14H14N6O2S
• 平均质量: 330.36496
• 单一同位素质量: 330.08989472
• SMILES: c12c(NC(=O)CC1c1oc(Sc3ncn[nH]3)cc1)n(nc2)CC
• Canonical SMILES: CCn1ncc2c1NC(=O)CC2c1ccc(o1)Sc1ncn[nH]1
• InChI: InChI=1S/C14H14N6O2S/c1-2-20-13-9(6-17-20)8(5-11(21)18-13)10-3-4-12(22-10)23-14-15-7-16-19-14/h3-4,6-8H,2,5H2,1H3,(H,18,21)(H,15,16,19)
• InChIKey: BRUTWUHUXCSXGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-[5-(1H-1,2,4-triazol-5-ylsulfanyl)furan-2-yl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 1-ethyl-4-[5-(2H-1,2,4-triazol-3-ylsulfanyl)furan-2-yl]-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 1-ethyl-4-[5-(1H-1,2,4-triazol-5-ylthio)-2-furyl]-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 6.9399724
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3584901
• LogD (pH = 7.4): 0.81393594
• Log P: 1.3736486
• 摩尔折射率: 98.4749 cm^3
• 极化性: 31.875753 Å^3
• 极化表面积: 101.63 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: 2
• Log P: 1.36
• LOG S: -2.77
• 极化表面积: 101.63 Å^2
• 可自由旋转的化学键: 4