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

• ChemBase编号: 418853
• 分子式: C15H14N6O
• 平均质量: 294.31126
• 单一同位素质量: 294.1229091
• SMILES: c12nc(c3nc(n[nH]3)c3ccccc3)[nH]c1CCCNC2=O
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)c1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C15H14N6O/c22-15-11-10(7-4-8-16-15)17-13(18-11)14-19-12(20-21-14)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,16,22)(H,17,18)(H,19,20,21)
• InChIKey: XKKIVHSMAUNCQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-phenyl-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-phenyl-2H-1,2,4-triazol-3-yl)-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-(3-phenyl-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: 7.1175723
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.8558003
• LogD (pH = 7.4): 1.4784112
• Log P: 1.8649007
• 摩尔折射率: 113.8976 cm^3
• 极化性: 30.590166 Å^3
• 极化表面积: 99.35 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: 3
• Log P: 1.25
• LOG S: -2.72
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 2