1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-{1H-pyrrolo[2,3-b]pyridin-6-yl}piperazine

• ChemBase编号: 776845
• 分子式: C15H18N6O
• 平均质量: 298.34302
• 单一同位素质量: 298.15420923
• SMILES: n1c(N2CCN(Cc3nc(on3)C)CC2)ccc2c1[nH]cc2
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)c1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C15H18N6O/c1-11-17-13(19-22-11)10-20-6-8-21(9-7-20)14-3-2-12-4-5-16-15(12)18-14/h2-5H,6-10H2,1H3,(H,16,18)
• InChIKey: YTBPSXANHYTVKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-{1H-pyrrolo[2,3-b]pyridin-6-yl}piperazine
• IUPAC传统名: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-{1H-pyrrolo[2,3-b]pyridin-6-yl}piperazine
• 别名: 6-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}-1H-pyrrolo[2,3-b]pyridine

理论计算性质

JChem

• Acid pKa: 15.4991455
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7501991
• LogD (pH = 7.4): 2.0878134
• Log P: 2.0933163
• 摩尔折射率: 84.9125 cm^3
• 极化性: 31.5857 Å^3
• 极化表面积: 74.08 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: 5
• 质子供体: 1
• Log P: 0.74
• LOG S: -1.0
• 极化表面积: 74.08 Å^2
• 可自由旋转的化学键: 3