2-[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 833970
• 分子式: C14H13N7O
• 平均质量: 295.29932
• 单一同位素质量: 295.11815807
• SMILES: c12nc(c3nc(n[nH]3)c3ccncc3)[nH]c1CCCNC2=O
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)c1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C14H13N7O/c22-14-10-9(2-1-5-16-14)17-12(18-10)13-19-11(20-21-13)8-3-6-15-7-4-8/h3-4,6-7H,1-2,5H2,(H,16,22)(H,17,18)(H,19,20,21)
• InChIKey: BGDZNWFIQOAHOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-[5-(pyridin-4-yl)-2H-1,2,4-triazol-3-yl]-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 7.106106
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.62068933
• LogD (pH = 7.4): 0.23561502
• Log P: 0.6311336
• 摩尔折射率: 111.7407 cm^3
• 极化性: 29.719948 Å^3
• 极化表面积: 112.24 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: 3
• Log P: 0.49
• LOG S: -1.72
• 极化表面积: 112.24 Å^2
• 可自由旋转的化学键: 2