7,7-dimethyl-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: 633803
• 分子式: C14H20N6O
• 平均质量: 288.3482
• 单一同位素质量: 288.16985929
• SMILES: c12nc(c3n(cnn3)CCC)[nH]c1CC(CNC2=O)(C)C
• Canonical SMILES: CCCn1cnnc1c1nc2c([nH]1)CC(CNC2=O)(C)C
• InChI: InChI=1S/C14H20N6O/c1-4-5-20-8-16-19-12(20)11-17-9-6-14(2,3)7-15-13(21)10(9)18-11/h8H,4-7H2,1-3H3,(H,15,21)(H,17,18)
• InChIKey: MIIMWUOWFXWGHP-UHFFFAOYSA-N

名称和登记号

名称

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

JChem

• Acid pKa: 7.0472937
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7221361
• LogD (pH = 7.4): 0.32648245
• Log P: 0.7328669
• 摩尔折射率: 101.835 cm^3
• 极化性: 29.486614 Å^3
• 极化表面积: 88.49 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: 4
• 质子供体: 2
• Log P: 0.94
• LOG S: -2.11
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 3