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

• ChemBase编号: 517345
• 分子式: C13H15N5O
• 平均质量: 257.2911
• 单一同位素质量: 257.12766013
• SMILES: N1(C(=O)c2c(C1)nccc2)C(c1ncnn1CC)C
• Canonical SMILES: CCn1ncnc1C(N1Cc2c(C1=O)cccn2)C
• InChI: InChI=1S/C13H15N5O/c1-3-18-12(15-8-16-18)9(2)17-7-11-10(13(17)19)5-4-6-14-11/h4-6,8-9H,3,7H2,1-2H3
• InChIKey: ISZZTNGHDDDTJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.94615
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.35019735
• LogD (pH = 7.4): 0.35080925
• Log P: 0.3508172
• 摩尔折射率: 82.0649 cm^3
• 极化性: 26.207472 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.03
• LOG S: -2.41
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3