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

• ChemBase编号: 335357
• 分子式: C16H13N5O
• 平均质量: 291.30732
• 单一同位素质量: 291.11201006
• SMILES: N1(C(=O)c2c(C1)nccc2)Cc1nc(n[nH]1)c1ccccc1
• Canonical SMILES: O=C1N(Cc2c1cccn2)Cc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C16H13N5O/c22-16-12-7-4-8-17-13(12)9-21(16)10-14-18-15(20-19-14)11-5-2-1-3-6-11/h1-8H,9-10H2,(H,18,19,20)
• InChIKey: AMTAKPZBHHZVRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8150918
• LogD (pH = 7.4): 1.729436
• Log P: 1.8169131
• 摩尔折射率: 93.0175 cm^3
• 极化性: 31.005377 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 8.036261

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.4
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3