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

• ChemBase编号: 827816
• 分子式: C15H20N6O
• 平均质量: 300.3589
• 单一同位素质量: 300.16985929
• SMILES: c1(c2nc3c([nH]2)CCCNC3=O)n(cnn1)C1CCCCC1
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)c1nncn1C1CCCCC1
• InChI: InChI=1S/C15H20N6O/c22-15-12-11(7-4-8-16-15)18-13(19-12)14-20-17-9-21(14)10-5-2-1-3-6-10/h9-10H,1-8H2,(H,16,22)(H,18,19)
• InChIKey: YOJLKDOKGUZZTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.0528607
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8992394
• LogD (pH = 7.4): 0.50609875
• Log P: 0.9098334
• 摩尔折射率: 104.7069 cm^3
• 极化性: 30.602621 Å^3
• 极化表面积: 88.49 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: 4
• 质子供体: 2
• Log P: 0.88
• LOG S: -3.67
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 2