2-methyl-5-(2-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)-1,3,4-oxadiazole

• ChemBase编号: 583527
• 分子式: C17H14N4O
• 平均质量: 290.31926
• 单一同位素质量: 290.11676109
• SMILES: c1(nnc(o1)C)c1c(c2c3c(n(cc3)C)ncc2)cccc1
• Canonical SMILES: Cc1nnc(o1)c1ccccc1c1ccnc2c1ccn2C
• InChI: InChI=1S/C17H14N4O/c1-11-19-20-17(22-11)15-6-4-3-5-12(15)13-7-9-18-16-14(13)8-10-21(16)2/h3-10H,1-2H3
• InChIKey: WVDYUWBPGSOEFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-(2-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)-1,3,4-oxadiazole
• IUPAC传统名: 2-methyl-5-(2-{1-methylpyrrolo[2,3-b]pyridin-4-yl}phenyl)-1,3,4-oxadiazole
• 别名: 1-methyl-4-[2-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2097678
• LogD (pH = 7.4): 2.2218173
• Log P: 2.2219737
• 摩尔折射率: 95.441 cm^3
• 极化性: 33.88267 Å^3
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.14
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 2