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

• ChemBase编号: 705092
• 分子式: C18H19ClN6O
• 平均质量: 370.83606
• 单一同位素质量: 370.13088694
• SMILES: c12nc(c3n(cnn3)CCC)[nH]c1CC(CNC2=O)c1ccc(cc1)Cl
• Canonical SMILES: CCCn1cnnc1c1nc2c([nH]1)CC(CNC2=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H19ClN6O/c1-2-7-25-10-21-24-17(25)16-22-14-8-12(9-20-18(26)15(14)23-16)11-3-5-13(19)6-4-11/h3-6,10,12H,2,7-9H2,1H3,(H,20,26)(H,22,23)
• InChIKey: YVAJQENATRFWPG-UHFFFAOYSA-N

名称和登记号

名称

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

Provided by Chembridge

• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: 2.18
• LOG S: -5.03

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 7.6339655
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0897362
• LogD (pH = 7.4): 1.9230884
• Log P: 2.0927145
• 摩尔折射率: 122.3367 cm^3
• 极化性: 37.189484 Å^3
• 极化表面积: 88.49 Å^2