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

• ChemBase编号: 736351
• 分子式: C14H10ClN5O2
• 平均质量: 315.7145
• 单一同位素质量: 315.05230227
• SMILES: n1c(onc1CNc1nc2c(c(c1)Cl)cc[nH]2)c1occc1
• Canonical SMILES: Clc1cc(NCc2noc(n2)c2ccco2)nc2c1cc[nH]2
• InChI: InChI=1S/C14H10ClN5O2/c15-9-6-11(18-13-8(9)3-4-16-13)17-7-12-19-14(22-20-12)10-2-1-5-21-10/h1-6H,7H2,(H2,16,17,18)
• InChIKey: NMMIFBXQLFCURC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: 4-chloro-N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: 4-chloro-N-{[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 14.414998
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.013944
• LogD (pH = 7.4): 3.0823586
• Log P: 3.0833068
• 摩尔折射率: 92.4842 cm^3
• 极化性: 30.75266 Å^3
• 极化表面积: 92.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.7
• LOG S: -3.81
• 极化表面积: 92.77 Å^2
• 可自由旋转的化学键: 4