4-{[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-2,1,3-benzoxadiazole

• ChemBase编号: 677610
• 分子式: C18H16N6O
• 平均质量: 332.35924
• 单一同位素质量: 332.13855916
• SMILES: n1c([nH]c2c1CN(Cc1c3c(non3)ccc1)CC2)c1cnccc1
• Canonical SMILES: c1ccc(cn1)c1[nH]c2c(n1)CN(CC2)Cc1cccc2c1non2
• InChI: InChI=1S/C18H16N6O/c1-3-13(17-15(5-1)22-25-23-17)10-24-8-6-14-16(11-24)21-18(20-14)12-4-2-7-19-9-12/h1-5,7,9H,6,8,10-11H2,(H,20,21)
• InChIKey: YQEOIIUIIIAZOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-2,1,3-benzoxadiazole
• IUPAC传统名: 4-{[2-(pyridin-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-2,1,3-benzoxadiazole
• 别名: 4-[(2-pyridin-3-yl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)methyl]-2,1,3-benzoxadiazole

理论计算性质

JChem

• Acid pKa: 11.965898
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.24453048
• LogD (pH = 7.4): 1.2910686
• Log P: 1.4904262
• 摩尔折射率: 103.9649 cm^3
• 极化性: 36.832325 Å^3
• 极化表面积: 83.73 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: 6
• 质子供体: 1
• Log P: 1.56
• LOG S: -1.94
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 3