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

• ChemBase编号: 554839
• 分子式: C16H13N5O
• 平均质量: 291.30732
• 单一同位素质量: 291.11201006
• SMILES: n1c(onc1C)c1cnc(c2c3c(n(cc3)C)ncc2)cc1
• Canonical SMILES: Cc1noc(n1)c1ccc(nc1)c1ccnc2c1ccn2C
• InChI: InChI=1S/C16H13N5O/c1-10-19-16(22-20-10)11-3-4-14(18-9-11)12-5-7-17-15-13(12)6-8-21(15)2/h3-9H,1-2H3
• InChIKey: NBOQITABLNYDTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.638682
• LogD (pH = 7.4): 2.642154
• Log P: 2.6421986
• 摩尔折射率: 92.7863 cm^3
• 极化性: 32.964905 Å^3
• 极化表面积: 69.63 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: 5
• 质子供体: 0
• Log P: 2.79
• LOG S: -3.71
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 2