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

• ChemBase编号: 722797
• 分子式: C20H17N7O
• 平均质量: 371.39528
• 单一同位素质量: 371.1494582
• SMILES: c12c(C(CC(=O)N2)c2ccc(n3ncnc3)cc2)cnn1Cc1ccncc1
• Canonical SMILES: O=C1CC(c2ccc(cc2)n2cncn2)c2c(N1)n(nc2)Cc1ccncc1
• InChI: InChI=1S/C20H17N7O/c28-19-9-17(15-1-3-16(4-2-15)27-13-22-12-24-27)18-10-23-26(20(18)25-19)11-14-5-7-21-8-6-14/h1-8,10,12-13,17H,9,11H2,(H,25,28)
• InChIKey: PHUHQHPAKOKGGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.22896
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1961337
• LogD (pH = 7.4): 1.3580427
• Log P: 1.3606925
• 摩尔折射率: 116.9777 cm^3
• 极化性: 39.368397 Å^3
• 极化表面积: 90.52 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: 1.2
• LOG S: -1.63
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 4